methyl 4-chloro-4-oxobutanoate;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;4-[2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepin-10-yl]-4-oxobutanoic acid

C43H51ClN8O6S2 — CID 159984499

IUPACmethyl 4-chloro-4-oxobutanoate;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;4-[2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepin-10-yl]-4-oxobutanoic acid
SMILESCOC(=O)CCC(=O)Cl.Cc1cc2c(s1)N(C(=O)CCC(=O)O)c1ccccc1N=C2N1CCN(C)CC1.Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1
InChIInChI=1S/C21H24N4O3S.C17H20N4S.C5H7ClO3/c1-14-13-15-20(24-11-9-23(2)10-12-24)22-16-5-3-4-6-17(16)25(21(15)29-14)18(26)7-8-19(27)28;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;1-9-5(8)3-2-4(6)7/h3-6,13H,7-12H2,1-2H3,(H,27,28);3-6,11,19H,7-10H2,1-2H3;2-3H2,1H3
InChIKeyOGDVRCXQKBDDPO-UHFFFAOYSA-N
MW875.52 g/mol
LogP7.37
Rot. Bonds6

About methyl 4-chloro-4-oxobutanoate;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;4-[2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepin-10-yl]-4-oxobutanoic acid

methyl 4-chloro-4-oxobutanoate;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;4-[2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepin-10-yl]-4-oxobutanoic acid (PubChem CID 159984499) has the molecular formula C43H51ClN8O6S2 and a molecular weight of 875.52 g/mol. Its IUPAC name is methyl 4-chloro-4-oxobutanoate;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;4-[2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepin-10-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Namemethyl 4-chloro-4-oxobutanoate;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;4-[2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepin-10-yl]-4-oxobutanoic acid
PubChem CID159984499
Molecular FormulaC43H51ClN8O6S2
Molecular Weight875.52 g/mol
Exact Mass874.31
IUPAC Namemethyl 4-chloro-4-oxobutanoate;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;4-[2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepin-10-yl]-4-oxobutanoic acid
SMILESCOC(=O)CCC(=O)Cl.Cc1cc2c(s1)N(C(=O)CCC(=O)O)c1ccccc1N=C2N1CCN(C)CC1.Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1
InChIInChI=1S/C21H24N4O3S.C17H20N4S.C5H7ClO3/c1-14-13-15-20(24-11-9-23(2)10-12-24)22-16-5-3-4-6-17(16)25(21(15)29-14)18(26)7-8-19(27)28;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;1-9-5(8)3-2-4(6)7/h3-6,13H,7-12H2,1-2H3,(H,27,28);3-6,11,19H,7-10H2,1-2H3;2-3H2,1H3
InChIKeyOGDVRCXQKBDDPO-UHFFFAOYSA-N
XLogP7.37
TPSA150.69 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500875.52
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

Analyze methyl 4-chloro-4-oxobutanoate;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;4-[2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepin-10-yl]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-4-oxobutanoate;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;4-[2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepin-10-yl]-4-oxobutanoic acid?
The IUPAC name of methyl 4-chloro-4-oxobutanoate;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;4-[2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepin-10-yl]-4-oxobutanoic acid (CID 159984499) is methyl 4-chloro-4-oxobutanoate;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;4-[2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepin-10-yl]-4-oxobutanoic acid.
What is the SMILES notation for methyl 4-chloro-4-oxobutanoate;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;4-[2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepin-10-yl]-4-oxobutanoic acid?
The canonical SMILES for methyl 4-chloro-4-oxobutanoate;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;4-[2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepin-10-yl]-4-oxobutanoic acid is COC(=O)CCC(=O)Cl.Cc1cc2c(s1)N(C(=O)CCC(=O)O)c1ccccc1N=C2N1CCN(C)CC1.Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1.
What is the InChIKey of methyl 4-chloro-4-oxobutanoate;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;4-[2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepin-10-yl]-4-oxobutanoic acid?
The InChIKey is OGDVRCXQKBDDPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S.C17H20N4S.C5H7ClO3/c1-14-13-15-20(24-11-9-23(2)10-12-24)22-16-5-3-4-6-17(16)25(21(15)29-14)18(26)7-8-19(27)28;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;1-9-5(8)3-2-4(6)7/h3-6,13H,7-12H2,1-2H3,(H,27,28);3-6,11,19H,7-10H2,1-2H3;2-3H2,1H3.
What are the key properties of methyl 4-chloro-4-oxobutanoate;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;4-[2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepin-10-yl]-4-oxobutanoic acid?
methyl 4-chloro-4-oxobutanoate;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;4-[2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepin-10-yl]-4-oxobutanoic acid has a molecular weight of 875.52 g/mol, XLogP of 7.37, 6 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-4-oxobutanoate;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;4-[2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepin-10-yl]-4-oxobutanoic acid is sourced from PubChem (CID 159984499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).