tert-butyl 4-(4-chlorophenyl)-2-[(2-methyl-3-phenylpropanoyl)amino]thiophene-3-carboxylate;4-(4-chlorophenyl)-2-[(2-methyl-3-phenylpropanoyl)amino]thiophene-3-carboxylic acid;dichloromethane;2-methyl-3-phenylpropanoic acid;2-methyl-3-phenylpropanoyl chloride;propan-2-yl 2-amino-4-(4-chlorophenyl)thiophene-3-carboxylate

C81H83Cl6N3O11S3 — CID 158529635

IUPACtert-butyl 4-(4-chlorophenyl)-2-[(2-methyl-3-phenylpropanoyl)amino]thiophene-3-carboxylate;4-(4-chlorophenyl)-2-[(2-methyl-3-phenylpropanoyl)amino]thiophene-3-carboxylic acid;dichloromethane;2-methyl-3-phenylpropanoic acid;2-methyl-3-phenylpropanoyl chloride;propan-2-yl 2-amino-4-(4-chlorophenyl)thiophene-3-carboxylate
SMILESCC(C)OC(=O)c1c(-c2ccc(Cl)cc2)csc1N.CC(Cc1ccccc1)C(=O)Cl.CC(Cc1ccccc1)C(=O)Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O.CC(Cc1ccccc1)C(=O)Nc1scc(-c2ccc(Cl)cc2)c1C(=O)OC(C)(C)C.CC(Cc1ccccc1)C(=O)O.ClCCl
InChIInChI=1S/C25H26ClNO3S.C21H18ClNO3S.C14H14ClNO2S.C10H11ClO.C10H12O2.CH2Cl2/c1-16(14-17-8-6-5-7-9-17)22(28)27-23-21(24(29)30-25(2,3)4)20(15-31-23)18-10-12-19(26)13-11-18;1-13(11-14-5-3-2-4-6-14)19(24)23-20-18(21(25)26)17(12-27-20)15-7-9-16(22)10-8-15;1-8(2)18-14(17)12-11(7-19-13(12)16)9-3-5-10(15)6-4-9;2*1-8(10(11)12)7-9-5-3-2-4-6-9;2-1-3/h5-13,15-16H,14H2,1-4H3,(H,27,28);2-10,12-13H,11H2,1H3,(H,23,24)(H,25,26);3-8H,16H2,1-2H3;2-6,8H,7H2,1H3;2-6,8H,7H2,1H3,(H,11,12);1H2
InChIKeyHNEZPOGLZGICCO-UHFFFAOYSA-N
MW1583.48 g/mol
LogP22.64
Rot. Bonds21

About tert-butyl 4-(4-chlorophenyl)-2-[(2-methyl-3-phenylpropanoyl)amino]thiophene-3-carboxylate;4-(4-chlorophenyl)-2-[(2-methyl-3-phenylpropanoyl)amino]thiophene-3-carboxylic acid;dichloromethane;2-methyl-3-phenylpropanoic acid;2-methyl-3-phenylpropanoyl chloride;propan-2-yl 2-amino-4-(4-chlorophenyl)thiophene-3-carboxylate

tert-butyl 4-(4-chlorophenyl)-2-[(2-methyl-3-phenylpropanoyl)amino]thiophene-3-carboxylate;4-(4-chlorophenyl)-2-[(2-methyl-3-phenylpropanoyl)amino]thiophene-3-carboxylic acid;dichloromethane;2-methyl-3-phenylpropanoic acid;2-methyl-3-phenylpropanoyl chloride;propan-2-yl 2-amino-4-(4-chlorophenyl)thiophene-3-carboxylate (PubChem CID 158529635) has the molecular formula C81H83Cl6N3O11S3 and a molecular weight of 1583.48 g/mol. Its IUPAC name is tert-butyl 4-(4-chlorophenyl)-2-[(2-methyl-3-phenylpropanoyl)amino]thiophene-3-carboxylate;4-(4-chlorophenyl)-2-[(2-methyl-3-phenylpropanoyl)amino]thiophene-3-carboxylic acid;dichloromethane;2-methyl-3-phenylpropanoic acid;2-methyl-3-phenylpropanoyl chloride;propan-2-yl 2-amino-4-(4-chlorophenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-chlorophenyl)-2-[(2-methyl-3-phenylpropanoyl)amino]thiophene-3-carboxylate;4-(4-chlorophenyl)-2-[(2-methyl-3-phenylpropanoyl)amino]thiophene-3-carboxylic acid;dichloromethane;2-methyl-3-phenylpropanoic acid;2-methyl-3-phenylpropanoyl chloride;propan-2-yl 2-amino-4-(4-chlorophenyl)thiophene-3-carboxylate
PubChem CID158529635
Molecular FormulaC81H83Cl6N3O11S3
Molecular Weight1583.48 g/mol
Exact Mass1579.33
IUPAC Nametert-butyl 4-(4-chlorophenyl)-2-[(2-methyl-3-phenylpropanoyl)amino]thiophene-3-carboxylate;4-(4-chlorophenyl)-2-[(2-methyl-3-phenylpropanoyl)amino]thiophene-3-carboxylic acid;dichloromethane;2-methyl-3-phenylpropanoic acid;2-methyl-3-phenylpropanoyl chloride;propan-2-yl 2-amino-4-(4-chlorophenyl)thiophene-3-carboxylate
SMILESCC(C)OC(=O)c1c(-c2ccc(Cl)cc2)csc1N.CC(Cc1ccccc1)C(=O)Cl.CC(Cc1ccccc1)C(=O)Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O.CC(Cc1ccccc1)C(=O)Nc1scc(-c2ccc(Cl)cc2)c1C(=O)OC(C)(C)C.CC(Cc1ccccc1)C(=O)O.ClCCl
InChIInChI=1S/C25H26ClNO3S.C21H18ClNO3S.C14H14ClNO2S.C10H11ClO.C10H12O2.CH2Cl2/c1-16(14-17-8-6-5-7-9-17)22(28)27-23-21(24(29)30-25(2,3)4)20(15-31-23)18-10-12-19(26)13-11-18;1-13(11-14-5-3-2-4-6-14)19(24)23-20-18(21(25)26)17(12-27-20)15-7-9-16(22)10-8-15;1-8(2)18-14(17)12-11(7-19-13(12)16)9-3-5-10(15)6-4-9;2*1-8(10(11)12)7-9-5-3-2-4-6-9;2-1-3/h5-13,15-16H,14H2,1-4H3,(H,27,28);2-10,12-13H,11H2,1H3,(H,23,24)(H,25,26);3-8H,16H2,1-2H3;2-6,8H,7H2,1H3;2-6,8H,7H2,1H3,(H,11,12);1H2
InChIKeyHNEZPOGLZGICCO-UHFFFAOYSA-N
XLogP22.64
TPSA228.49 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001583.48
LogP ≤ 522.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze tert-butyl 4-(4-chlorophenyl)-2-[(2-methyl-3-phenylpropanoyl)amino]thiophene-3-carboxylate;4-(4-chlorophenyl)-2-[(2-methyl-3-phenylpropanoyl)amino]thiophene-3-carboxylic acid;dichloromethane;2-methyl-3-phenylpropanoic acid;2-methyl-3-phenylpropanoyl chloride;propan-2-yl 2-amino-4-(4-chlorophenyl)thiophene-3-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl 4-(4-chlorophenyl)-2-[[3-(2-chlorophenyl)-2-fluoropropanoyl]amino]thiophene-3-carboxylate
CID 58417689
propan-2-yl 2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-4-(4-phenylphenyl)thiophene-3-carboxylate
CID 5114749
4-(4-chlorophenyl)-2-[[(2S)-3-(2-chlorophenyl)-2-fluoropropanoyl]amino]thiophene-3-carboxylic acid
CID 58295629
propan-2-yl 2-amino-4-(3-chlorophenyl)thiophene-3-carboxylate
CID 63470747
4-(4-chlorophenyl)-2-(2,2-dimethylpropanoylamino)thiophene-3-carboxylic acid
CID 913955
4-(4-chlorophenyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid
CID 23992898
(1S,2S,3S,4S)-3-[(4-phenyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98129267
methyl 4-(4-chlorophenyl)-2-[(4-phenylbenzoyl)amino]thiophene-3-carboxylate
CID 2241845
4-(4-chlorophenyl)-2-[(2-chlorophenyl)methoxycarbonylamino]thiophene-3-carboxylic acid
CID 59536083
2-[[3-(2-chloro-4,5-difluorophenyl)-2-fluoropropanoyl]amino]-4-(4-chlorophenyl)thiophene-3-carboxylic acid
CID 67224639
4-(4-chlorophenyl)-2-(4-phenylbutanoylamino)thiophene-3-carboxylic acid
CID 58295534
4-(4-chlorophenyl)-2-(2-phenylethylcarbamoylamino)thiophene-3-carboxylic acid
CID 67224626

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-chlorophenyl)-2-[(2-methyl-3-phenylpropanoyl)amino]thiophene-3-carboxylate;4-(4-chlorophenyl)-2-[(2-methyl-3-phenylpropanoyl)amino]thiophene-3-carboxylic acid;dichloromethane;2-methyl-3-phenylpropanoic acid;2-methyl-3-phenylpropanoyl chloride;propan-2-yl 2-amino-4-(4-chlorophenyl)thiophene-3-carboxylate?
The IUPAC name of tert-butyl 4-(4-chlorophenyl)-2-[(2-methyl-3-phenylpropanoyl)amino]thiophene-3-carboxylate;4-(4-chlorophenyl)-2-[(2-methyl-3-phenylpropanoyl)amino]thiophene-3-carboxylic acid;dichloromethane;2-methyl-3-phenylpropanoic acid;2-methyl-3-phenylpropanoyl chloride;propan-2-yl 2-amino-4-(4-chlorophenyl)thiophene-3-carboxylate (CID 158529635) is tert-butyl 4-(4-chlorophenyl)-2-[(2-methyl-3-phenylpropanoyl)amino]thiophene-3-carboxylate;4-(4-chlorophenyl)-2-[(2-methyl-3-phenylpropanoyl)amino]thiophene-3-carboxylic acid;dichloromethane;2-methyl-3-phenylpropanoic acid;2-methyl-3-phenylpropanoyl chloride;propan-2-yl 2-amino-4-(4-chlorophenyl)thiophene-3-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-chlorophenyl)-2-[(2-methyl-3-phenylpropanoyl)amino]thiophene-3-carboxylate;4-(4-chlorophenyl)-2-[(2-methyl-3-phenylpropanoyl)amino]thiophene-3-carboxylic acid;dichloromethane;2-methyl-3-phenylpropanoic acid;2-methyl-3-phenylpropanoyl chloride;propan-2-yl 2-amino-4-(4-chlorophenyl)thiophene-3-carboxylate?
The canonical SMILES for tert-butyl 4-(4-chlorophenyl)-2-[(2-methyl-3-phenylpropanoyl)amino]thiophene-3-carboxylate;4-(4-chlorophenyl)-2-[(2-methyl-3-phenylpropanoyl)amino]thiophene-3-carboxylic acid;dichloromethane;2-methyl-3-phenylpropanoic acid;2-methyl-3-phenylpropanoyl chloride;propan-2-yl 2-amino-4-(4-chlorophenyl)thiophene-3-carboxylate is CC(C)OC(=O)c1c(-c2ccc(Cl)cc2)csc1N.CC(Cc1ccccc1)C(=O)Cl.CC(Cc1ccccc1)C(=O)Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O.CC(Cc1ccccc1)C(=O)Nc1scc(-c2ccc(Cl)cc2)c1C(=O)OC(C)(C)C.CC(Cc1ccccc1)C(=O)O.ClCCl.
What is the InChIKey of tert-butyl 4-(4-chlorophenyl)-2-[(2-methyl-3-phenylpropanoyl)amino]thiophene-3-carboxylate;4-(4-chlorophenyl)-2-[(2-methyl-3-phenylpropanoyl)amino]thiophene-3-carboxylic acid;dichloromethane;2-methyl-3-phenylpropanoic acid;2-methyl-3-phenylpropanoyl chloride;propan-2-yl 2-amino-4-(4-chlorophenyl)thiophene-3-carboxylate?
The InChIKey is HNEZPOGLZGICCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClNO3S.C21H18ClNO3S.C14H14ClNO2S.C10H11ClO.C10H12O2.CH2Cl2/c1-16(14-17-8-6-5-7-9-17)22(28)27-23-21(24(29)30-25(2,3)4)20(15-31-23)18-10-12-19(26)13-11-18;1-13(11-14-5-3-2-4-6-14)19(24)23-20-18(21(25)26)17(12-27-20)15-7-9-16(22)10-8-15;1-8(2)18-14(17)12-11(7-19-13(12)16)9-3-5-10(15)6-4-9;2*1-8(10(11)12)7-9-5-3-2-4-6-9;2-1-3/h5-13,15-16H,14H2,1-4H3,(H,27,28);2-10,12-13H,11H2,1H3,(H,23,24)(H,25,26);3-8H,16H2,1-2H3;2-6,8H,7H2,1H3;2-6,8H,7H2,1H3,(H,11,12);1H2.
What are the key properties of tert-butyl 4-(4-chlorophenyl)-2-[(2-methyl-3-phenylpropanoyl)amino]thiophene-3-carboxylate;4-(4-chlorophenyl)-2-[(2-methyl-3-phenylpropanoyl)amino]thiophene-3-carboxylic acid;dichloromethane;2-methyl-3-phenylpropanoic acid;2-methyl-3-phenylpropanoyl chloride;propan-2-yl 2-amino-4-(4-chlorophenyl)thiophene-3-carboxylate?
tert-butyl 4-(4-chlorophenyl)-2-[(2-methyl-3-phenylpropanoyl)amino]thiophene-3-carboxylate;4-(4-chlorophenyl)-2-[(2-methyl-3-phenylpropanoyl)amino]thiophene-3-carboxylic acid;dichloromethane;2-methyl-3-phenylpropanoic acid;2-methyl-3-phenylpropanoyl chloride;propan-2-yl 2-amino-4-(4-chlorophenyl)thiophene-3-carboxylate has a molecular weight of 1583.48 g/mol, XLogP of 22.64, 21 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-chlorophenyl)-2-[(2-methyl-3-phenylpropanoyl)amino]thiophene-3-carboxylate;4-(4-chlorophenyl)-2-[(2-methyl-3-phenylpropanoyl)amino]thiophene-3-carboxylic acid;dichloromethane;2-methyl-3-phenylpropanoic acid;2-methyl-3-phenylpropanoyl chloride;propan-2-yl 2-amino-4-(4-chlorophenyl)thiophene-3-carboxylate is sourced from PubChem (CID 158529635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).