4-(2-phenylethyl)-2-(thiophene-2-carbonylamino)benzoic acid

C20H17NO3S — CID 67344551

IUPAC4-(2-phenylethyl)-2-(thiophene-2-carbonylamino)benzoic acid
SMILESO=C(Nc1cc(CCc2ccccc2)ccc1C(=O)O)c1cccs1
InChIInChI=1S/C20H17NO3S/c22-19(18-7-4-12-25-18)21-17-13-15(10-11-16(17)20(23)24)9-8-14-5-2-1-3-6-14/h1-7,10-13H,8-9H2,(H,21,22)(H,23,24)
InChIKeyBJPAKWHHUVQQFZ-UHFFFAOYSA-N
MW351.43 g/mol
LogP4.48
Rot. Bonds6

About 4-(2-phenylethyl)-2-(thiophene-2-carbonylamino)benzoic acid

4-(2-phenylethyl)-2-(thiophene-2-carbonylamino)benzoic acid (PubChem CID 67344551) has the molecular formula C20H17NO3S and a molecular weight of 351.43 g/mol. Its IUPAC name is 4-(2-phenylethyl)-2-(thiophene-2-carbonylamino)benzoic acid.

Molecular Properties

Compound Name4-(2-phenylethyl)-2-(thiophene-2-carbonylamino)benzoic acid
PubChem CID67344551
Molecular FormulaC20H17NO3S
Molecular Weight351.43 g/mol
Exact Mass351.09
IUPAC Name4-(2-phenylethyl)-2-(thiophene-2-carbonylamino)benzoic acid
SMILESO=C(Nc1cc(CCc2ccccc2)ccc1C(=O)O)c1cccs1
InChIInChI=1S/C20H17NO3S/c22-19(18-7-4-12-25-18)21-17-13-15(10-11-16(17)20(23)24)9-8-14-5-2-1-3-6-14/h1-7,10-13H,8-9H2,(H,21,22)(H,23,24)
InChIKeyBJPAKWHHUVQQFZ-UHFFFAOYSA-N
XLogP4.48
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-chlorobenzoyl)amino]-4-(2-phenylethyl)benzoic acid
CID 67344362
N-[2-(2-phenylethylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 2992339
2-phenylethylbenzene;thiophene-2-carboxylic acid
CID 175841387
2-[(3-chlorobenzoyl)amino]-4-(2-phenylethyl)benzoic acid
CID 67343164
2-[(3,4-dimethylbenzoyl)amino]-4-(2-phenylethyl)benzoic acid
CID 67342308
2-[(3-fluorobenzoyl)amino]-4-(2-phenylethyl)benzoic acid
CID 67344319
2-(1,3-benzothiazole-2-carbonylamino)-4-(2-phenylethyl)benzoic acid
CID 67342631
N-[2-(3-phenylpropoxy)phenyl]thiophene-2-carboxamide
CID 17131369
2-[(2-phenoxyacetyl)amino]-4-(2-phenylethyl)benzoic acid
CID 67342372
N-[2-(chloromethyl)phenyl]thiophene-2-carboxamide
CID 114298046
2-(2-methylanilino)-4-(2-phenylethyl)benzoic acid
CID 68963998
N-[2-methyl-5-(2-phenylethyl)phenyl]-3-phenyl-1H-pyrazole-5-carboxamide;4-(2-phenylethyl)-2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]benzoic acid
CID 91442408

Frequently Asked Questions

What is the IUPAC name of 4-(2-phenylethyl)-2-(thiophene-2-carbonylamino)benzoic acid?
The IUPAC name of 4-(2-phenylethyl)-2-(thiophene-2-carbonylamino)benzoic acid (CID 67344551) is 4-(2-phenylethyl)-2-(thiophene-2-carbonylamino)benzoic acid.
What is the SMILES notation for 4-(2-phenylethyl)-2-(thiophene-2-carbonylamino)benzoic acid?
The canonical SMILES for 4-(2-phenylethyl)-2-(thiophene-2-carbonylamino)benzoic acid is O=C(Nc1cc(CCc2ccccc2)ccc1C(=O)O)c1cccs1.
What is the InChIKey of 4-(2-phenylethyl)-2-(thiophene-2-carbonylamino)benzoic acid?
The InChIKey is BJPAKWHHUVQQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO3S/c22-19(18-7-4-12-25-18)21-17-13-15(10-11-16(17)20(23)24)9-8-14-5-2-1-3-6-14/h1-7,10-13H,8-9H2,(H,21,22)(H,23,24).
What are the key properties of 4-(2-phenylethyl)-2-(thiophene-2-carbonylamino)benzoic acid?
4-(2-phenylethyl)-2-(thiophene-2-carbonylamino)benzoic acid has a molecular weight of 351.43 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenylethyl)-2-(thiophene-2-carbonylamino)benzoic acid is sourced from PubChem (CID 67344551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).