4-[3-oxo-3-(thian-4-ylmethylamino)propyl]benzoic acid

C16H21NO3S — CID 119182872

IUPAC4-[3-oxo-3-(thian-4-ylmethylamino)propyl]benzoic acid
SMILESO=C(CCc1ccc(C(=O)O)cc1)NCC1CCSCC1
InChIInChI=1S/C16H21NO3S/c18-15(17-11-13-7-9-21-10-8-13)6-3-12-1-4-14(5-2-12)16(19)20/h1-2,4-5,13H,3,6-11H2,(H,17,18)(H,19,20)
InChIKeyPQYHRWWWBRPGQT-UHFFFAOYSA-N
MW307.41 g/mol
LogP2.58
Rot. Bonds6

About 4-[3-oxo-3-(thian-4-ylmethylamino)propyl]benzoic acid

4-[3-oxo-3-(thian-4-ylmethylamino)propyl]benzoic acid (PubChem CID 119182872) has the molecular formula C16H21NO3S and a molecular weight of 307.41 g/mol. Its IUPAC name is 4-[3-oxo-3-(thian-4-ylmethylamino)propyl]benzoic acid.

Molecular Properties

Compound Name4-[3-oxo-3-(thian-4-ylmethylamino)propyl]benzoic acid
PubChem CID119182872
Molecular FormulaC16H21NO3S
Molecular Weight307.41 g/mol
Exact Mass307.12
IUPAC Name4-[3-oxo-3-(thian-4-ylmethylamino)propyl]benzoic acid
SMILESO=C(CCc1ccc(C(=O)O)cc1)NCC1CCSCC1
InChIInChI=1S/C16H21NO3S/c18-15(17-11-13-7-9-21-10-8-13)6-3-12-1-4-14(5-2-12)16(19)20/h1-2,4-5,13H,3,6-11H2,(H,17,18)(H,19,20)
InChIKeyPQYHRWWWBRPGQT-UHFFFAOYSA-N
XLogP2.58
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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3-(4-aminophenyl)-N-(cyclopentylmethyl)propanamide
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4-[3-(ethylamino)-3-oxopropyl]benzoic acid
CID 83796764
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4-[2-(3-cyclobutylpropanoylamino)ethyl]benzoic acid
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N-(cyclopropylmethyl)-3-[4-(piperidin-4-ylmethyl)phenyl]propanamide;hydrochloride
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4-[(3-pyridin-4-ylpropanoylamino)methyl]cyclohexane-1-carboxylic acid
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3-[4-[[2-(thian-4-yl)acetyl]amino]phenyl]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 4-[3-oxo-3-(thian-4-ylmethylamino)propyl]benzoic acid?
The IUPAC name of 4-[3-oxo-3-(thian-4-ylmethylamino)propyl]benzoic acid (CID 119182872) is 4-[3-oxo-3-(thian-4-ylmethylamino)propyl]benzoic acid.
What is the SMILES notation for 4-[3-oxo-3-(thian-4-ylmethylamino)propyl]benzoic acid?
The canonical SMILES for 4-[3-oxo-3-(thian-4-ylmethylamino)propyl]benzoic acid is O=C(CCc1ccc(C(=O)O)cc1)NCC1CCSCC1.
What is the InChIKey of 4-[3-oxo-3-(thian-4-ylmethylamino)propyl]benzoic acid?
The InChIKey is PQYHRWWWBRPGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c18-15(17-11-13-7-9-21-10-8-13)6-3-12-1-4-14(5-2-12)16(19)20/h1-2,4-5,13H,3,6-11H2,(H,17,18)(H,19,20).
What are the key properties of 4-[3-oxo-3-(thian-4-ylmethylamino)propyl]benzoic acid?
4-[3-oxo-3-(thian-4-ylmethylamino)propyl]benzoic acid has a molecular weight of 307.41 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-oxo-3-(thian-4-ylmethylamino)propyl]benzoic acid is sourced from PubChem (CID 119182872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).