4-[(1S)-1-[[4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]ethyl]benzoic acid

C21H18ClNO3S — CID 24952577

IUPAC4-[(1S)-1-[[4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1cscc1Cc1cccc(Cl)c1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C21H18ClNO3S/c1-13(15-5-7-16(8-6-15)21(25)26)23-20(24)19-12-27-11-17(19)9-14-3-2-4-18(22)10-14/h2-8,10-13H,9H2,1H3,(H,23,24)(H,25,26)/t13-/m0/s1
InChIKeyCKYFFWHUNIOYDH-ZDUSSCGKSA-N
MW399.90 g/mol
LogP5.18
Rot. Bonds6

About 4-[(1S)-1-[[4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]ethyl]benzoic acid (PubChem CID 24952577) has the molecular formula C21H18ClNO3S and a molecular weight of 399.90 g/mol. Its IUPAC name is 4-[(1S)-1-[[4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]ethyl]benzoic acid
PubChem CID24952577
Molecular FormulaC21H18ClNO3S
Molecular Weight399.90 g/mol
Exact Mass399.07
IUPAC Name4-[(1S)-1-[[4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1cscc1Cc1cccc(Cl)c1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C21H18ClNO3S/c1-13(15-5-7-16(8-6-15)21(25)26)23-20(24)19-12-27-11-17(19)9-14-3-2-4-18(22)10-14/h2-8,10-13H,9H2,1H3,(H,23,24)(H,25,26)/t13-/m0/s1
InChIKeyCKYFFWHUNIOYDH-ZDUSSCGKSA-N
XLogP5.18
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.90
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]ethyl]benzoic acid (CID 24952577) is 4-[(1S)-1-[[4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1cscc1Cc1cccc(Cl)c1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-1-[[4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is CKYFFWHUNIOYDH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H18ClNO3S/c1-13(15-5-7-16(8-6-15)21(25)26)23-20(24)19-12-27-11-17(19)9-14-3-2-4-18(22)10-14/h2-8,10-13H,9H2,1H3,(H,23,24)(H,25,26)/t13-/m0/s1.
What are the key properties of 4-[(1S)-1-[[4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 399.90 g/mol, XLogP of 5.18, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 24952577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).