5-[[3-(3,4-dichlorobenzoyl)-5-ethylthiophen-2-yl]amino]-3,3-dimethyl-5-oxopentanoic acid;2-[2-[[3-(3,4-dichlorobenzoyl)-5-ethylthiophen-2-yl]amino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid

C39H40Cl4N2O8S3 — CID 87719544

IUPAC5-[[3-(3,4-dichlorobenzoyl)-5-ethylthiophen-2-yl]amino]-3,3-dimethyl-5-oxopentanoic acid;2-[2-[[3-(3,4-dichlorobenzoyl)-5-ethylthiophen-2-yl]amino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid
SMILESCCc1cc(C(=O)c2ccc(Cl)c(Cl)c2)c(NC(=O)CC(C)(C)CC(=O)O)s1.CCc1cc(C(=O)c2ccc(Cl)c(Cl)c2)c(NC(=O)CSC(C)(C)C(=O)O)s1
InChIInChI=1S/C20H21Cl2NO4S.C19H19Cl2NO4S2/c1-4-12-8-13(18(27)11-5-6-14(21)15(22)7-11)19(28-12)23-16(24)9-20(2,3)10-17(25)26;1-4-11-8-12(16(24)10-5-6-13(20)14(21)7-10)17(28-11)22-15(23)9-27-19(2,3)18(25)26/h5-8H,4,9-10H2,1-3H3,(H,23,24)(H,25,26);5-8H,4,9H2,1-3H3,(H,22,23)(H,25,26)
InChIKeyJILKSMMPYBXLLS-UHFFFAOYSA-N
MW902.77 g/mol
LogP11.06
Rot. Bonds16

About 5-[[3-(3,4-dichlorobenzoyl)-5-ethylthiophen-2-yl]amino]-3,3-dimethyl-5-oxopentanoic acid;2-[2-[[3-(3,4-dichlorobenzoyl)-5-ethylthiophen-2-yl]amino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid

5-[[3-(3,4-dichlorobenzoyl)-5-ethylthiophen-2-yl]amino]-3,3-dimethyl-5-oxopentanoic acid;2-[2-[[3-(3,4-dichlorobenzoyl)-5-ethylthiophen-2-yl]amino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid (PubChem CID 87719544) has the molecular formula C39H40Cl4N2O8S3 and a molecular weight of 902.77 g/mol. Its IUPAC name is 5-[[3-(3,4-dichlorobenzoyl)-5-ethylthiophen-2-yl]amino]-3,3-dimethyl-5-oxopentanoic acid;2-[2-[[3-(3,4-dichlorobenzoyl)-5-ethylthiophen-2-yl]amino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name5-[[3-(3,4-dichlorobenzoyl)-5-ethylthiophen-2-yl]amino]-3,3-dimethyl-5-oxopentanoic acid;2-[2-[[3-(3,4-dichlorobenzoyl)-5-ethylthiophen-2-yl]amino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid
PubChem CID87719544
Molecular FormulaC39H40Cl4N2O8S3
Molecular Weight902.77 g/mol
Exact Mass900.07
IUPAC Name5-[[3-(3,4-dichlorobenzoyl)-5-ethylthiophen-2-yl]amino]-3,3-dimethyl-5-oxopentanoic acid;2-[2-[[3-(3,4-dichlorobenzoyl)-5-ethylthiophen-2-yl]amino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid
SMILESCCc1cc(C(=O)c2ccc(Cl)c(Cl)c2)c(NC(=O)CC(C)(C)CC(=O)O)s1.CCc1cc(C(=O)c2ccc(Cl)c(Cl)c2)c(NC(=O)CSC(C)(C)C(=O)O)s1
InChIInChI=1S/C20H21Cl2NO4S.C19H19Cl2NO4S2/c1-4-12-8-13(18(27)11-5-6-14(21)15(22)7-11)19(28-12)23-16(24)9-20(2,3)10-17(25)26;1-4-11-8-12(16(24)10-5-6-13(20)14(21)7-10)17(28-11)22-15(23)9-27-19(2,3)18(25)26/h5-8H,4,9-10H2,1-3H3,(H,23,24)(H,25,26);5-8H,4,9H2,1-3H3,(H,22,23)(H,25,26)
InChIKeyJILKSMMPYBXLLS-UHFFFAOYSA-N
XLogP11.06
TPSA166.94 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500902.77
LogP ≤ 511.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 5-[[3-(3,4-dichlorobenzoyl)-5-ethylthiophen-2-yl]amino]-3,3-dimethyl-5-oxopentanoic acid;2-[2-[[3-(3,4-dichlorobenzoyl)-5-ethylthiophen-2-yl]amino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid 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

5-[[3-(4-chlorobenzoyl)-5-ethylthiophen-2-yl]amino]-3,3-dimethyl-5-oxopentanoic acid;ethane
CID 143691538
5-[[5-ethyl-3-(4-methoxybenzoyl)thiophen-2-yl]amino]-3,3-dimethyl-5-oxopentanoic acid;4-[[5-ethyl-3-(4-methoxybenzoyl)thiophen-2-yl]amino]-4-oxobutanoic acid;2-[2-[[5-ethyl-3-(4-methoxybenzoyl)thiophen-2-yl]amino]-2-oxoethoxy]acetic acid;2-[2-[[5-ethyl-3-(4-methoxybenzoyl)thiophen-2-yl]amino]-2-oxoethyl]sulfanylacetic acid;3-[[5-ethyl-3-(4-methoxybenzoyl)thiophen-2-yl]carbamoyl]pyrazine-2-carboxylic acid
CID 162048560
2-[2-[[5-ethyl-3-[4-[4-(fluoromethyl)phenyl]benzoyl]thiophen-2-yl]amino]-2-oxoethyl]sulfanylacetic acid
CID 69193124
2-[2-[[5-ethyl-3-[3-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-oxoethyl]sulfanylacetic acid
CID 59233522
2-(3,3-dimethylbutanoylamino)-5-ethylthiophene-3-carboxylic acid
CID 63615629
2-[2-[[5-ethyl-3-(4-methoxybenzoyl)thiophen-2-yl]amino]-2-oxoethyl]sulfanylpropanoic acid
CID 59233518
2-(3,3-dimethylbutanoylamino)-5-ethylthiophene-3-carboxamide
CID 35523946
2-[4-[[5-ethyl-3-[4-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-methyl-4-oxobutyl]sulfanylacetic acid
CID 69186188
ethyl 2-[[2-(3-amino-4-chlorobenzoyl)oxyacetyl]amino]-5-ethylthiophene-3-carboxylate
CID 7764845
N-[5-ethyl-3-(4-methoxybenzoyl)thiophen-2-yl]-2-phenoxyacetamide
CID 2814367
2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-5-ethylthiophene-3-carboxylic acid
CID 63614494
5-(5-chloro-2-methylanilino)-3,3-dimethyl-5-oxopentanoic acid
CID 5070588

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(3,4-dichlorobenzoyl)-5-ethylthiophen-2-yl]amino]-3,3-dimethyl-5-oxopentanoic acid;2-[2-[[3-(3,4-dichlorobenzoyl)-5-ethylthiophen-2-yl]amino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid?
The IUPAC name of 5-[[3-(3,4-dichlorobenzoyl)-5-ethylthiophen-2-yl]amino]-3,3-dimethyl-5-oxopentanoic acid;2-[2-[[3-(3,4-dichlorobenzoyl)-5-ethylthiophen-2-yl]amino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid (CID 87719544) is 5-[[3-(3,4-dichlorobenzoyl)-5-ethylthiophen-2-yl]amino]-3,3-dimethyl-5-oxopentanoic acid;2-[2-[[3-(3,4-dichlorobenzoyl)-5-ethylthiophen-2-yl]amino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 5-[[3-(3,4-dichlorobenzoyl)-5-ethylthiophen-2-yl]amino]-3,3-dimethyl-5-oxopentanoic acid;2-[2-[[3-(3,4-dichlorobenzoyl)-5-ethylthiophen-2-yl]amino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 5-[[3-(3,4-dichlorobenzoyl)-5-ethylthiophen-2-yl]amino]-3,3-dimethyl-5-oxopentanoic acid;2-[2-[[3-(3,4-dichlorobenzoyl)-5-ethylthiophen-2-yl]amino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid is CCc1cc(C(=O)c2ccc(Cl)c(Cl)c2)c(NC(=O)CC(C)(C)CC(=O)O)s1.CCc1cc(C(=O)c2ccc(Cl)c(Cl)c2)c(NC(=O)CSC(C)(C)C(=O)O)s1.
What is the InChIKey of 5-[[3-(3,4-dichlorobenzoyl)-5-ethylthiophen-2-yl]amino]-3,3-dimethyl-5-oxopentanoic acid;2-[2-[[3-(3,4-dichlorobenzoyl)-5-ethylthiophen-2-yl]amino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid?
The InChIKey is JILKSMMPYBXLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2NO4S.C19H19Cl2NO4S2/c1-4-12-8-13(18(27)11-5-6-14(21)15(22)7-11)19(28-12)23-16(24)9-20(2,3)10-17(25)26;1-4-11-8-12(16(24)10-5-6-13(20)14(21)7-10)17(28-11)22-15(23)9-27-19(2,3)18(25)26/h5-8H,4,9-10H2,1-3H3,(H,23,24)(H,25,26);5-8H,4,9H2,1-3H3,(H,22,23)(H,25,26).
What are the key properties of 5-[[3-(3,4-dichlorobenzoyl)-5-ethylthiophen-2-yl]amino]-3,3-dimethyl-5-oxopentanoic acid;2-[2-[[3-(3,4-dichlorobenzoyl)-5-ethylthiophen-2-yl]amino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid?
5-[[3-(3,4-dichlorobenzoyl)-5-ethylthiophen-2-yl]amino]-3,3-dimethyl-5-oxopentanoic acid;2-[2-[[3-(3,4-dichlorobenzoyl)-5-ethylthiophen-2-yl]amino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid has a molecular weight of 902.77 g/mol, XLogP of 11.06, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(3,4-dichlorobenzoyl)-5-ethylthiophen-2-yl]amino]-3,3-dimethyl-5-oxopentanoic acid;2-[2-[[3-(3,4-dichlorobenzoyl)-5-ethylthiophen-2-yl]amino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 87719544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).