4-[(1S)-1-[[2,5-dichloro-4-[(3-chlorophenyl)-hydroxymethyl]thiophene-3-carbonyl]amino]ethyl]benzoic acid

C21H16Cl3NO4S — CID 24952925

IUPAC4-[(1S)-1-[[2,5-dichloro-4-[(3-chlorophenyl)-hydroxymethyl]thiophene-3-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1c(Cl)sc(Cl)c1C(O)c1cccc(Cl)c1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C21H16Cl3NO4S/c1-10(11-5-7-12(8-6-11)21(28)29)25-20(27)16-15(18(23)30-19(16)24)17(26)13-3-2-4-14(22)9-13/h2-10,17,26H,1H3,(H,25,27)(H,28,29)/t10-,17?/m0/s1
InChIKeyYJEXRJWDVWQMEX-YOZOHBORSA-N
MW484.79 g/mol
LogP5.98
Rot. Bonds6

About 4-[(1S)-1-[[2,5-dichloro-4-[(3-chlorophenyl)-hydroxymethyl]thiophene-3-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[2,5-dichloro-4-[(3-chlorophenyl)-hydroxymethyl]thiophene-3-carbonyl]amino]ethyl]benzoic acid (PubChem CID 24952925) has the molecular formula C21H16Cl3NO4S and a molecular weight of 484.79 g/mol. Its IUPAC name is 4-[(1S)-1-[[2,5-dichloro-4-[(3-chlorophenyl)-hydroxymethyl]thiophene-3-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[2,5-dichloro-4-[(3-chlorophenyl)-hydroxymethyl]thiophene-3-carbonyl]amino]ethyl]benzoic acid
PubChem CID24952925
Molecular FormulaC21H16Cl3NO4S
Molecular Weight484.79 g/mol
Exact Mass482.99
IUPAC Name4-[(1S)-1-[[2,5-dichloro-4-[(3-chlorophenyl)-hydroxymethyl]thiophene-3-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1c(Cl)sc(Cl)c1C(O)c1cccc(Cl)c1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C21H16Cl3NO4S/c1-10(11-5-7-12(8-6-11)21(28)29)25-20(27)16-15(18(23)30-19(16)24)17(26)13-3-2-4-14(22)9-13/h2-10,17,26H,1H3,(H,25,27)(H,28,29)/t10-,17?/m0/s1
InChIKeyYJEXRJWDVWQMEX-YOZOHBORSA-N
XLogP5.98
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.79
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[(1S)-1-[[2,5-dichloro-4-[(3-chlorophenyl)-hydroxymethyl]thiophene-3-carbonyl]amino]ethyl]benzoic acid 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 4-[(1S)-1-[[2,5-dichloro-4-[(3-chlorophenyl)-hydroxymethyl]thiophene-3-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[2,5-dichloro-4-[(3-chlorophenyl)-hydroxymethyl]thiophene-3-carbonyl]amino]ethyl]benzoic acid (CID 24952925) is 4-[(1S)-1-[[2,5-dichloro-4-[(3-chlorophenyl)-hydroxymethyl]thiophene-3-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[2,5-dichloro-4-[(3-chlorophenyl)-hydroxymethyl]thiophene-3-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[2,5-dichloro-4-[(3-chlorophenyl)-hydroxymethyl]thiophene-3-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1c(Cl)sc(Cl)c1C(O)c1cccc(Cl)c1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-1-[[2,5-dichloro-4-[(3-chlorophenyl)-hydroxymethyl]thiophene-3-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is YJEXRJWDVWQMEX-YOZOHBORSA-N. The full InChI is InChI=1S/C21H16Cl3NO4S/c1-10(11-5-7-12(8-6-11)21(28)29)25-20(27)16-15(18(23)30-19(16)24)17(26)13-3-2-4-14(22)9-13/h2-10,17,26H,1H3,(H,25,27)(H,28,29)/t10-,17?/m0/s1.
What are the key properties of 4-[(1S)-1-[[2,5-dichloro-4-[(3-chlorophenyl)-hydroxymethyl]thiophene-3-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[2,5-dichloro-4-[(3-chlorophenyl)-hydroxymethyl]thiophene-3-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 484.79 g/mol, XLogP of 5.98, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[2,5-dichloro-4-[(3-chlorophenyl)-hydroxymethyl]thiophene-3-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 24952925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).