2-(2-aminoanilino)-5-methylthiophene-3-carboxylic acid;4-[4-(chloromethyl)-4-methylpiperazin-4-ium-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine;1-fluoro-2-nitrobenzene;methyl 2-amino-5-methylthiophene-3-carboxylate;2-methyl-5,10-dihydrothieno[3,2-c][1,5]benzodiazepin-4-one;methyl 2-isocyanoacetate;methyl 5-methyl-2-(2-nitroanilino)thiophene-3-carboxylate;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;5-methyl-2-(2-nitroanilino)thiophene-3-carboxylic acid;1-methylpiperazine;propanal

C109H122ClFN21O18S7+ — CID 159814991

IUPAC2-(2-aminoanilino)-5-methylthiophene-3-carboxylic acid;4-[4-(chloromethyl)-4-methylpiperazin-4-ium-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine;1-fluoro-2-nitrobenzene;methyl 2-amino-5-methylthiophene-3-carboxylate;2-methyl-5,10-dihydrothieno[3,2-c][1,5]benzodiazepin-4-one;methyl 2-isocyanoacetate;methyl 5-methyl-2-(2-nitroanilino)thiophene-3-carboxylate;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;5-methyl-2-(2-nitroanilino)thiophene-3-carboxylic acid;1-methylpiperazine;propanal
SMILESCCC=O.CN1CCNCC1.COC(=O)c1cc(C)sc1N.COC(=O)c1cc(C)sc1Nc1ccccc1[N+](=O)[O-].Cc1cc(C(=O)O)c(Nc2ccccc2N)s1.Cc1cc(C(=O)O)c(Nc2ccccc2[N+](=O)[O-])s1.Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1.Cc1cc2c(s1)Nc1ccccc1N=C2N1CC[N+](C)(CCl)CC1.Cc1cc2c(s1)Nc1ccccc1NC2=O.O=[N+]([O-])c1ccccc1F.[C-]#[N+]CC(=O)OC
InChIInChI=1S/C18H22ClN4S.C17H20N4S.C13H12N2O4S.C12H10N2O4S.C12H12N2O2S.C12H10N2OS.C7H9NO2S.C6H4FNO2.C5H12N2.C4H5NO2.C3H6O/c1-13-11-14-17(22-7-9-23(2,12-19)10-8-22)20-15-5-3-4-6-16(15)21-18(14)24-13;1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12;1-8-7-9(13(16)19-2)12(20-8)14-10-5-3-4-6-11(10)15(17)18;1-7-6-8(12(15)16)11(19-7)13-9-4-2-3-5-10(9)14(17)18;1-7-6-8(12(15)16)11(17-7)14-10-5-3-2-4-9(10)13;1-7-6-8-11(15)13-9-4-2-3-5-10(9)14-12(8)16-7;1-4-3-5(6(8)11-4)7(9)10-2;7-5-3-1-2-4-6(5)8(9)10;1-7-4-2-6-3-5-7;1-5-3-4(6)7-2;1-2-3-4/h3-6,11,21H,7-10,12H2,1-2H3;3-6,11,19H,7-10H2,1-2H3;3-7,14H,1-2H3;2-6,13H,1H3,(H,15,16);2-6,14H,13H2,1H3,(H,15,16);2-6,14H,1H3,(H,13,15);3H,8H2,1-2H3;1-4H;6H,2-5H2,1H3;3H2,2H3;3H,2H2,1H3/q+1;;;;;;;;;;
InChIKeyNKKYZOAACYKGQI-UHFFFAOYSA-N
MW2293.22 g/mol
LogP24.29
Rot. Bonds16

About 2-(2-aminoanilino)-5-methylthiophene-3-carboxylic acid;4-[4-(chloromethyl)-4-methylpiperazin-4-ium-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine;1-fluoro-2-nitrobenzene;methyl 2-amino-5-methylthiophene-3-carboxylate;2-methyl-5,10-dihydrothieno[3,2-c][1,5]benzodiazepin-4-one;methyl 2-isocyanoacetate;methyl 5-methyl-2-(2-nitroanilino)thiophene-3-carboxylate;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;5-methyl-2-(2-nitroanilino)thiophene-3-carboxylic acid;1-methylpiperazine;propanal

2-(2-aminoanilino)-5-methylthiophene-3-carboxylic acid;4-[4-(chloromethyl)-4-methylpiperazin-4-ium-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine;1-fluoro-2-nitrobenzene;methyl 2-amino-5-methylthiophene-3-carboxylate;2-methyl-5,10-dihydrothieno[3,2-c][1,5]benzodiazepin-4-one;methyl 2-isocyanoacetate;methyl 5-methyl-2-(2-nitroanilino)thiophene-3-carboxylate;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;5-methyl-2-(2-nitroanilino)thiophene-3-carboxylic acid;1-methylpiperazine;propanal (PubChem CID 159814991) has the molecular formula C109H122ClFN21O18S7+ and a molecular weight of 2293.22 g/mol. Its IUPAC name is 2-(2-aminoanilino)-5-methylthiophene-3-carboxylic acid;4-[4-(chloromethyl)-4-methylpiperazin-4-ium-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine;1-fluoro-2-nitrobenzene;methyl 2-amino-5-methylthiophene-3-carboxylate;2-methyl-5,10-dihydrothieno[3,2-c][1,5]benzodiazepin-4-one;methyl 2-isocyanoacetate;methyl 5-methyl-2-(2-nitroanilino)thiophene-3-carboxylate;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;5-methyl-2-(2-nitroanilino)thiophene-3-carboxylic acid;1-methylpiperazine;propanal.

Molecular Properties

Compound Name2-(2-aminoanilino)-5-methylthiophene-3-carboxylic acid;4-[4-(chloromethyl)-4-methylpiperazin-4-ium-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine;1-fluoro-2-nitrobenzene;methyl 2-amino-5-methylthiophene-3-carboxylate;2-methyl-5,10-dihydrothieno[3,2-c][1,5]benzodiazepin-4-one;methyl 2-isocyanoacetate;methyl 5-methyl-2-(2-nitroanilino)thiophene-3-carboxylate;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;5-methyl-2-(2-nitroanilino)thiophene-3-carboxylic acid;1-methylpiperazine;propanal
PubChem CID159814991
Molecular FormulaC109H122ClFN21O18S7+
Molecular Weight2293.22 g/mol
Exact Mass2290.70
IUPAC Name2-(2-aminoanilino)-5-methylthiophene-3-carboxylic acid;4-[4-(chloromethyl)-4-methylpiperazin-4-ium-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine;1-fluoro-2-nitrobenzene;methyl 2-amino-5-methylthiophene-3-carboxylate;2-methyl-5,10-dihydrothieno[3,2-c][1,5]benzodiazepin-4-one;methyl 2-isocyanoacetate;methyl 5-methyl-2-(2-nitroanilino)thiophene-3-carboxylate;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;5-methyl-2-(2-nitroanilino)thiophene-3-carboxylic acid;1-methylpiperazine;propanal
SMILESCCC=O.CN1CCNCC1.COC(=O)c1cc(C)sc1N.COC(=O)c1cc(C)sc1Nc1ccccc1[N+](=O)[O-].Cc1cc(C(=O)O)c(Nc2ccccc2N)s1.Cc1cc(C(=O)O)c(Nc2ccccc2[N+](=O)[O-])s1.Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1.Cc1cc2c(s1)Nc1ccccc1N=C2N1CC[N+](C)(CCl)CC1.Cc1cc2c(s1)Nc1ccccc1NC2=O.O=[N+]([O-])c1ccccc1F.[C-]#[N+]CC(=O)OC
InChIInChI=1S/C18H22ClN4S.C17H20N4S.C13H12N2O4S.C12H10N2O4S.C12H12N2O2S.C12H10N2OS.C7H9NO2S.C6H4FNO2.C5H12N2.C4H5NO2.C3H6O/c1-13-11-14-17(22-7-9-23(2,12-19)10-8-22)20-15-5-3-4-6-16(15)21-18(14)24-13;1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12;1-8-7-9(13(16)19-2)12(20-8)14-10-5-3-4-6-11(10)15(17)18;1-7-6-8(12(15)16)11(19-7)13-9-4-2-3-5-10(9)14(17)18;1-7-6-8(12(15)16)11(17-7)14-10-5-3-2-4-9(10)13;1-7-6-8-11(15)13-9-4-2-3-5-10(9)14-12(8)16-7;1-4-3-5(6(8)11-4)7(9)10-2;7-5-3-1-2-4-6(5)8(9)10;1-7-4-2-6-3-5-7;1-5-3-4(6)7-2;1-2-3-4/h3-6,11,21H,7-10,12H2,1-2H3;3-6,11,19H,7-10H2,1-2H3;3-7,14H,1-2H3;2-6,13H,1H3,(H,15,16);2-6,14H,13H2,1H3,(H,15,16);2-6,14H,1H3,(H,13,15);3H,8H2,1-2H3;1-4H;6H,2-5H2,1H3;3H2,2H3;3H,2H2,1H3/q+1;;;;;;;;;;
InChIKeyNKKYZOAACYKGQI-UHFFFAOYSA-N
XLogP24.29
TPSA507.38 Ų
H-Bond Donors12
H-Bond Acceptors38
Rotatable Bonds16
Heavy Atoms157
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002293.22
LogP ≤ 524.29
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 2-(2-aminoanilino)-5-methylthiophene-3-carboxylic acid;4-[4-(chloromethyl)-4-methylpiperazin-4-ium-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine;1-fluoro-2-nitrobenzene;methyl 2-amino-5-methylthiophene-3-carboxylate;2-methyl-5,10-dihydrothieno[3,2-c][1,5]benzodiazepin-4-one;methyl 2-isocyanoacetate;methyl 5-methyl-2-(2-nitroanilino)thiophene-3-carboxylate;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;5-methyl-2-(2-nitroanilino)thiophene-3-carboxylic acid;1-methylpiperazine;propanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoanilino)-5-methylthiophene-3-carboxylic acid;4-[4-(chloromethyl)-4-methylpiperazin-4-ium-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine;1-fluoro-2-nitrobenzene;methyl 2-amino-5-methylthiophene-3-carboxylate;2-methyl-5,10-dihydrothieno[3,2-c][1,5]benzodiazepin-4-one;methyl 2-isocyanoacetate;methyl 5-methyl-2-(2-nitroanilino)thiophene-3-carboxylate;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;5-methyl-2-(2-nitroanilino)thiophene-3-carboxylic acid;1-methylpiperazine;propanal?
The IUPAC name of 2-(2-aminoanilino)-5-methylthiophene-3-carboxylic acid;4-[4-(chloromethyl)-4-methylpiperazin-4-ium-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine;1-fluoro-2-nitrobenzene;methyl 2-amino-5-methylthiophene-3-carboxylate;2-methyl-5,10-dihydrothieno[3,2-c][1,5]benzodiazepin-4-one;methyl 2-isocyanoacetate;methyl 5-methyl-2-(2-nitroanilino)thiophene-3-carboxylate;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;5-methyl-2-(2-nitroanilino)thiophene-3-carboxylic acid;1-methylpiperazine;propanal (CID 159814991) is 2-(2-aminoanilino)-5-methylthiophene-3-carboxylic acid;4-[4-(chloromethyl)-4-methylpiperazin-4-ium-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine;1-fluoro-2-nitrobenzene;methyl 2-amino-5-methylthiophene-3-carboxylate;2-methyl-5,10-dihydrothieno[3,2-c][1,5]benzodiazepin-4-one;methyl 2-isocyanoacetate;methyl 5-methyl-2-(2-nitroanilino)thiophene-3-carboxylate;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;5-methyl-2-(2-nitroanilino)thiophene-3-carboxylic acid;1-methylpiperazine;propanal.
What is the SMILES notation for 2-(2-aminoanilino)-5-methylthiophene-3-carboxylic acid;4-[4-(chloromethyl)-4-methylpiperazin-4-ium-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine;1-fluoro-2-nitrobenzene;methyl 2-amino-5-methylthiophene-3-carboxylate;2-methyl-5,10-dihydrothieno[3,2-c][1,5]benzodiazepin-4-one;methyl 2-isocyanoacetate;methyl 5-methyl-2-(2-nitroanilino)thiophene-3-carboxylate;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;5-methyl-2-(2-nitroanilino)thiophene-3-carboxylic acid;1-methylpiperazine;propanal?
The canonical SMILES for 2-(2-aminoanilino)-5-methylthiophene-3-carboxylic acid;4-[4-(chloromethyl)-4-methylpiperazin-4-ium-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine;1-fluoro-2-nitrobenzene;methyl 2-amino-5-methylthiophene-3-carboxylate;2-methyl-5,10-dihydrothieno[3,2-c][1,5]benzodiazepin-4-one;methyl 2-isocyanoacetate;methyl 5-methyl-2-(2-nitroanilino)thiophene-3-carboxylate;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;5-methyl-2-(2-nitroanilino)thiophene-3-carboxylic acid;1-methylpiperazine;propanal is CCC=O.CN1CCNCC1.COC(=O)c1cc(C)sc1N.COC(=O)c1cc(C)sc1Nc1ccccc1[N+](=O)[O-].Cc1cc(C(=O)O)c(Nc2ccccc2N)s1.Cc1cc(C(=O)O)c(Nc2ccccc2[N+](=O)[O-])s1.Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1.Cc1cc2c(s1)Nc1ccccc1N=C2N1CC[N+](C)(CCl)CC1.Cc1cc2c(s1)Nc1ccccc1NC2=O.O=[N+]([O-])c1ccccc1F.[C-]#[N+]CC(=O)OC.
What is the InChIKey of 2-(2-aminoanilino)-5-methylthiophene-3-carboxylic acid;4-[4-(chloromethyl)-4-methylpiperazin-4-ium-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine;1-fluoro-2-nitrobenzene;methyl 2-amino-5-methylthiophene-3-carboxylate;2-methyl-5,10-dihydrothieno[3,2-c][1,5]benzodiazepin-4-one;methyl 2-isocyanoacetate;methyl 5-methyl-2-(2-nitroanilino)thiophene-3-carboxylate;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;5-methyl-2-(2-nitroanilino)thiophene-3-carboxylic acid;1-methylpiperazine;propanal?
The InChIKey is NKKYZOAACYKGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN4S.C17H20N4S.C13H12N2O4S.C12H10N2O4S.C12H12N2O2S.C12H10N2OS.C7H9NO2S.C6H4FNO2.C5H12N2.C4H5NO2.C3H6O/c1-13-11-14-17(22-7-9-23(2,12-19)10-8-22)20-15-5-3-4-6-16(15)21-18(14)24-13;1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12;1-8-7-9(13(16)19-2)12(20-8)14-10-5-3-4-6-11(10)15(17)18;1-7-6-8(12(15)16)11(19-7)13-9-4-2-3-5-10(9)14(17)18;1-7-6-8(12(15)16)11(17-7)14-10-5-3-2-4-9(10)13;1-7-6-8-11(15)13-9-4-2-3-5-10(9)14-12(8)16-7;1-4-3-5(6(8)11-4)7(9)10-2;7-5-3-1-2-4-6(5)8(9)10;1-7-4-2-6-3-5-7;1-5-3-4(6)7-2;1-2-3-4/h3-6,11,21H,7-10,12H2,1-2H3;3-6,11,19H,7-10H2,1-2H3;3-7,14H,1-2H3;2-6,13H,1H3,(H,15,16);2-6,14H,13H2,1H3,(H,15,16);2-6,14H,1H3,(H,13,15);3H,8H2,1-2H3;1-4H;6H,2-5H2,1H3;3H2,2H3;3H,2H2,1H3/q+1;;;;;;;;;;.
What are the key properties of 2-(2-aminoanilino)-5-methylthiophene-3-carboxylic acid;4-[4-(chloromethyl)-4-methylpiperazin-4-ium-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine;1-fluoro-2-nitrobenzene;methyl 2-amino-5-methylthiophene-3-carboxylate;2-methyl-5,10-dihydrothieno[3,2-c][1,5]benzodiazepin-4-one;methyl 2-isocyanoacetate;methyl 5-methyl-2-(2-nitroanilino)thiophene-3-carboxylate;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;5-methyl-2-(2-nitroanilino)thiophene-3-carboxylic acid;1-methylpiperazine;propanal?
2-(2-aminoanilino)-5-methylthiophene-3-carboxylic acid;4-[4-(chloromethyl)-4-methylpiperazin-4-ium-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine;1-fluoro-2-nitrobenzene;methyl 2-amino-5-methylthiophene-3-carboxylate;2-methyl-5,10-dihydrothieno[3,2-c][1,5]benzodiazepin-4-one;methyl 2-isocyanoacetate;methyl 5-methyl-2-(2-nitroanilino)thiophene-3-carboxylate;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;5-methyl-2-(2-nitroanilino)thiophene-3-carboxylic acid;1-methylpiperazine;propanal has a molecular weight of 2293.22 g/mol, XLogP of 24.29, 16 rotatable bonds, 12 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoanilino)-5-methylthiophene-3-carboxylic acid;4-[4-(chloromethyl)-4-methylpiperazin-4-ium-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine;1-fluoro-2-nitrobenzene;methyl 2-amino-5-methylthiophene-3-carboxylate;2-methyl-5,10-dihydrothieno[3,2-c][1,5]benzodiazepin-4-one;methyl 2-isocyanoacetate;methyl 5-methyl-2-(2-nitroanilino)thiophene-3-carboxylate;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;5-methyl-2-(2-nitroanilino)thiophene-3-carboxylic acid;1-methylpiperazine;propanal is sourced from PubChem (CID 159814991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).