4-[3-[(5-methylthiophen-2-yl)methylamino]-3-oxopropyl]benzoic acid

C16H17NO3S — CID 119180358

IUPAC4-[3-[(5-methylthiophen-2-yl)methylamino]-3-oxopropyl]benzoic acid
SMILESCc1ccc(CNC(=O)CCc2ccc(C(=O)O)cc2)s1
InChIInChI=1S/C16H17NO3S/c1-11-2-8-14(21-11)10-17-15(18)9-5-12-3-6-13(7-4-12)16(19)20/h2-4,6-8H,5,9-10H2,1H3,(H,17,18)(H,19,20)
InChIKeyXWLLTWZIQQJDKY-UHFFFAOYSA-N
MW303.38 g/mol
LogP3.00
Rot. Bonds6

About 4-[3-[(5-methylthiophen-2-yl)methylamino]-3-oxopropyl]benzoic acid

4-[3-[(5-methylthiophen-2-yl)methylamino]-3-oxopropyl]benzoic acid (PubChem CID 119180358) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is 4-[3-[(5-methylthiophen-2-yl)methylamino]-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[(5-methylthiophen-2-yl)methylamino]-3-oxopropyl]benzoic acid
PubChem CID119180358
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Name4-[3-[(5-methylthiophen-2-yl)methylamino]-3-oxopropyl]benzoic acid
SMILESCc1ccc(CNC(=O)CCc2ccc(C(=O)O)cc2)s1
InChIInChI=1S/C16H17NO3S/c1-11-2-8-14(21-11)10-17-15(18)9-5-12-3-6-13(7-4-12)16(19)20/h2-4,6-8H,5,9-10H2,1H3,(H,17,18)(H,19,20)
InChIKeyXWLLTWZIQQJDKY-UHFFFAOYSA-N
XLogP3.00
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-[(5-ethylthiophen-2-yl)methylamino]-3-oxopropyl]benzoic acid
CID 119181228
4-[3-[(2-methyl-1,3-oxazol-4-yl)methylamino]-3-oxopropyl]benzoic acid
CID 146143246
5-[[4-(5-methylthiophen-2-yl)butanoylamino]methyl]thiophene-2-carboxylic acid
CID 122110444
4-[3-(ethylamino)-3-oxopropyl]benzoic acid
CID 83796764
5-[[[2-[3-(4-methylphenyl)propanoylamino]acetyl]amino]methyl]thiophene-2-carboxylic acid
CID 122110702
2-hydroxy-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 130685032
4-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-3-oxopropyl]benzoic acid
CID 119182646
methyl 4-[(5-methylthiophen-2-yl)methylamino]-4-oxobutanoate
CID 110733948
2-methoxy-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 60776039
4-[3-[2-(5-bromothiophen-2-yl)ethylamino]-3-oxopropyl]benzoic acid
CID 119182566
2-(4-aminophenyl)-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 62055681
N-[(5-methylthiophen-2-yl)methyl]-3-(propan-2-ylamino)propanamide
CID 62058099

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(5-methylthiophen-2-yl)methylamino]-3-oxopropyl]benzoic acid?
The IUPAC name of 4-[3-[(5-methylthiophen-2-yl)methylamino]-3-oxopropyl]benzoic acid (CID 119180358) is 4-[3-[(5-methylthiophen-2-yl)methylamino]-3-oxopropyl]benzoic acid.
What is the SMILES notation for 4-[3-[(5-methylthiophen-2-yl)methylamino]-3-oxopropyl]benzoic acid?
The canonical SMILES for 4-[3-[(5-methylthiophen-2-yl)methylamino]-3-oxopropyl]benzoic acid is Cc1ccc(CNC(=O)CCc2ccc(C(=O)O)cc2)s1.
What is the InChIKey of 4-[3-[(5-methylthiophen-2-yl)methylamino]-3-oxopropyl]benzoic acid?
The InChIKey is XWLLTWZIQQJDKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-11-2-8-14(21-11)10-17-15(18)9-5-12-3-6-13(7-4-12)16(19)20/h2-4,6-8H,5,9-10H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 4-[3-[(5-methylthiophen-2-yl)methylamino]-3-oxopropyl]benzoic acid?
4-[3-[(5-methylthiophen-2-yl)methylamino]-3-oxopropyl]benzoic acid has a molecular weight of 303.38 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(5-methylthiophen-2-yl)methylamino]-3-oxopropyl]benzoic acid is sourced from PubChem (CID 119180358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).