2-[3-[(5-chlorothiophen-2-yl)methylamino]-3-oxopropyl]benzoic acid

C15H14ClNO3S — CID 138042604

IUPAC2-[3-[(5-chlorothiophen-2-yl)methylamino]-3-oxopropyl]benzoic acid
SMILESO=C(CCc1ccccc1C(=O)O)NCc1ccc(Cl)s1
InChIInChI=1S/C15H14ClNO3S/c16-13-7-6-11(21-13)9-17-14(18)8-5-10-3-1-2-4-12(10)15(19)20/h1-4,6-7H,5,8-9H2,(H,17,18)(H,19,20)
InChIKeyHEKQPKFKEYAWPK-UHFFFAOYSA-N
MW323.80 g/mol
LogP3.35
Rot. Bonds6

About 2-[3-[(5-chlorothiophen-2-yl)methylamino]-3-oxopropyl]benzoic acid

2-[3-[(5-chlorothiophen-2-yl)methylamino]-3-oxopropyl]benzoic acid (PubChem CID 138042604) has the molecular formula C15H14ClNO3S and a molecular weight of 323.80 g/mol. Its IUPAC name is 2-[3-[(5-chlorothiophen-2-yl)methylamino]-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name2-[3-[(5-chlorothiophen-2-yl)methylamino]-3-oxopropyl]benzoic acid
PubChem CID138042604
Molecular FormulaC15H14ClNO3S
Molecular Weight323.80 g/mol
Exact Mass323.04
IUPAC Name2-[3-[(5-chlorothiophen-2-yl)methylamino]-3-oxopropyl]benzoic acid
SMILESO=C(CCc1ccccc1C(=O)O)NCc1ccc(Cl)s1
InChIInChI=1S/C15H14ClNO3S/c16-13-7-6-11(21-13)9-17-14(18)8-5-10-3-1-2-4-12(10)15(19)20/h1-4,6-7H,5,8-9H2,(H,17,18)(H,19,20)
InChIKeyHEKQPKFKEYAWPK-UHFFFAOYSA-N
XLogP3.35
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.80
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-[(4,5-dimethyl-1,3-thiazol-2-yl)methylamino]-3-oxopropyl]benzoic acid
CID 120550517
2-chloro-N-[(5-chlorothiophen-2-yl)methyl]acetamide
CID 50988904
N-[(5-chlorothiophen-2-yl)methyl]-4-(1H-indol-3-yl)butanamide
CID 32828147
N-[(5-chlorothiophen-2-yl)methyl]-2-phenylbenzamide
CID 33177904
2-[2-(5-chlorothiophen-2-yl)ethylcarbamoylamino]benzoic acid
CID 106039956
3-(5-chlorothiophen-2-yl)-N-[2-(2-methoxyphenyl)ethyl]propanamide
CID 87000667
N-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydroxybenzamide
CID 114344423
4-[2-(5-chlorothiophen-2-yl)ethylamino]-4-oxobutanoic acid
CID 103925944
N-[(5-chlorothiophen-2-yl)methyl]-2-pyridin-2-ylsulfanylacetamide
CID 47287457
N-[(5-chlorothiophen-2-yl)methyl]-2-[N-(2-hydroxyethyl)anilino]acetamide
CID 111544047
2-[3-oxo-3-(2-prop-2-enylsulfanylethylamino)propyl]benzoic acid
CID 120549653
2-[5-[[(5-chlorothiophen-2-yl)methylamino]methyl]thiophen-2-yl]acetic acid
CID 82894964

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(5-chlorothiophen-2-yl)methylamino]-3-oxopropyl]benzoic acid?
The IUPAC name of 2-[3-[(5-chlorothiophen-2-yl)methylamino]-3-oxopropyl]benzoic acid (CID 138042604) is 2-[3-[(5-chlorothiophen-2-yl)methylamino]-3-oxopropyl]benzoic acid.
What is the SMILES notation for 2-[3-[(5-chlorothiophen-2-yl)methylamino]-3-oxopropyl]benzoic acid?
The canonical SMILES for 2-[3-[(5-chlorothiophen-2-yl)methylamino]-3-oxopropyl]benzoic acid is O=C(CCc1ccccc1C(=O)O)NCc1ccc(Cl)s1.
What is the InChIKey of 2-[3-[(5-chlorothiophen-2-yl)methylamino]-3-oxopropyl]benzoic acid?
The InChIKey is HEKQPKFKEYAWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO3S/c16-13-7-6-11(21-13)9-17-14(18)8-5-10-3-1-2-4-12(10)15(19)20/h1-4,6-7H,5,8-9H2,(H,17,18)(H,19,20).
What are the key properties of 2-[3-[(5-chlorothiophen-2-yl)methylamino]-3-oxopropyl]benzoic acid?
2-[3-[(5-chlorothiophen-2-yl)methylamino]-3-oxopropyl]benzoic acid has a molecular weight of 323.80 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(5-chlorothiophen-2-yl)methylamino]-3-oxopropyl]benzoic acid is sourced from PubChem (CID 138042604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).