3-[5-[(4-methylbenzoyl)amino]-1-benzothiophen-2-yl]propanoic acid

C19H17NO3S — CID 155343257

IUPAC3-[5-[(4-methylbenzoyl)amino]-1-benzothiophen-2-yl]propanoic acid
SMILESCc1ccc(C(=O)Nc2ccc3sc(CCC(=O)O)cc3c2)cc1
InChIInChI=1S/C19H17NO3S/c1-12-2-4-13(5-3-12)19(23)20-15-6-8-17-14(10-15)11-16(24-17)7-9-18(21)22/h2-6,8,10-11H,7,9H2,1H3,(H,20,23)(H,21,22)
InChIKeyXLAPFHWIQTXOQP-UHFFFAOYSA-N
MW339.42 g/mol
LogP4.48
Rot. Bonds5

About 3-[5-[(4-methylbenzoyl)amino]-1-benzothiophen-2-yl]propanoic acid

3-[5-[(4-methylbenzoyl)amino]-1-benzothiophen-2-yl]propanoic acid (PubChem CID 155343257) has the molecular formula C19H17NO3S and a molecular weight of 339.42 g/mol. Its IUPAC name is 3-[5-[(4-methylbenzoyl)amino]-1-benzothiophen-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[(4-methylbenzoyl)amino]-1-benzothiophen-2-yl]propanoic acid
PubChem CID155343257
Molecular FormulaC19H17NO3S
Molecular Weight339.42 g/mol
Exact Mass339.09
IUPAC Name3-[5-[(4-methylbenzoyl)amino]-1-benzothiophen-2-yl]propanoic acid
SMILESCc1ccc(C(=O)Nc2ccc3sc(CCC(=O)O)cc3c2)cc1
InChIInChI=1S/C19H17NO3S/c1-12-2-4-13(5-3-12)19(23)20-15-6-8-17-14(10-15)11-16(24-17)7-9-18(21)22/h2-6,8,10-11H,7,9H2,1H3,(H,20,23)(H,21,22)
InChIKeyXLAPFHWIQTXOQP-UHFFFAOYSA-N
XLogP4.48
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[5-[(4-tert-butylbenzoyl)amino]-1-benzothiophen-2-yl]propanoic acid
CID 155343271
3-[5-[(4-fluorobenzoyl)amino]-1-benzothiophen-2-yl]propanoic acid
CID 155343353
4-methyl-N-[2-[(4-methylbenzoyl)amino]-1,3-benzothiazol-6-yl]benzamide
CID 23741959
N-[2-(aminomethyl)-1-benzothiophen-5-yl]acetamide
CID 119087583
N-(2-amino-1,3-benzothiazol-6-yl)-4-methylbenzamide
CID 19894896
N-[5-(butanoylamino)-1,3-benzothiazol-2-yl]-4-methylbenzamide
CID 46328837
N-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)-4-methylbenzamide
CID 937848
(E)-3-[5-[(4-tert-butylbenzoyl)amino]-1-benzothiophen-2-yl]prop-2-enoic acid
CID 155343256
N-[4-[(4-acetamidophenyl)carbamoyl]phenyl]-4-methylbenzamide
CID 2223178
N-(4-methylphenyl)-4-[2-[4-[(4-methylphenyl)carbamoyl]phenyl]hydrazinyl]benzamide
CID 139337158
N-(3-hydroxy-4-methylphenyl)-4-methylbenzamide
CID 837218
4-methyl-N-[5-(pentanoylamino)-1,3-benzothiazol-2-yl]benzamide
CID 46328836

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4-methylbenzoyl)amino]-1-benzothiophen-2-yl]propanoic acid?
The IUPAC name of 3-[5-[(4-methylbenzoyl)amino]-1-benzothiophen-2-yl]propanoic acid (CID 155343257) is 3-[5-[(4-methylbenzoyl)amino]-1-benzothiophen-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-[(4-methylbenzoyl)amino]-1-benzothiophen-2-yl]propanoic acid?
The canonical SMILES for 3-[5-[(4-methylbenzoyl)amino]-1-benzothiophen-2-yl]propanoic acid is Cc1ccc(C(=O)Nc2ccc3sc(CCC(=O)O)cc3c2)cc1.
What is the InChIKey of 3-[5-[(4-methylbenzoyl)amino]-1-benzothiophen-2-yl]propanoic acid?
The InChIKey is XLAPFHWIQTXOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO3S/c1-12-2-4-13(5-3-12)19(23)20-15-6-8-17-14(10-15)11-16(24-17)7-9-18(21)22/h2-6,8,10-11H,7,9H2,1H3,(H,20,23)(H,21,22).
What are the key properties of 3-[5-[(4-methylbenzoyl)amino]-1-benzothiophen-2-yl]propanoic acid?
3-[5-[(4-methylbenzoyl)amino]-1-benzothiophen-2-yl]propanoic acid has a molecular weight of 339.42 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4-methylbenzoyl)amino]-1-benzothiophen-2-yl]propanoic acid is sourced from PubChem (CID 155343257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).