2-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)carbamoyl]benzoic acid

C21H18N2O4S — CID 1016213

IUPAC2-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)carbamoyl]benzoic acid
SMILESCc1c(Cc2ccccc2)sc(NC(=O)c2ccccc2C(=O)O)c1C(N)=O
InChIInChI=1S/C21H18N2O4S/c1-12-16(11-13-7-3-2-4-8-13)28-20(17(12)18(22)24)23-19(25)14-9-5-6-10-15(14)21(26)27/h2-10H,11H2,1H3,(H2,22,24)(H,23,25)(H,26,27)
InChIKeyRIZBLBUTPNBLLI-UHFFFAOYSA-N
MW394.45 g/mol
LogP3.70
Rot. Bonds6

About 2-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)carbamoyl]benzoic acid

2-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)carbamoyl]benzoic acid (PubChem CID 1016213) has the molecular formula C21H18N2O4S and a molecular weight of 394.45 g/mol. Its IUPAC name is 2-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)carbamoyl]benzoic acid
PubChem CID1016213
Molecular FormulaC21H18N2O4S
Molecular Weight394.45 g/mol
Exact Mass394.10
IUPAC Name2-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)carbamoyl]benzoic acid
SMILESCc1c(Cc2ccccc2)sc(NC(=O)c2ccccc2C(=O)O)c1C(N)=O
InChIInChI=1S/C21H18N2O4S/c1-12-16(11-13-7-3-2-4-8-13)28-20(17(12)18(22)24)23-19(25)14-9-5-6-10-15(14)21(26)27/h2-10H,11H2,1H3,(H2,22,24)(H,23,25)(H,26,27)
InChIKeyRIZBLBUTPNBLLI-UHFFFAOYSA-N
XLogP3.70
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-benzyl-2-[(4-tert-butylbenzoyl)amino]-4-methylthiophene-3-carboxamide
CID 1013520
4-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)amino]-4-oxobut-2-enoic acid
CID 687585
4-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)amino]-4-oxobutanoate
CID 4078615
5-benzyl-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxamide
CID 3418422
5-benzyl-2-[[2-(4-methoxyphenyl)acetyl]amino]-4-methylthiophene-3-carboxamide
CID 1010410
5-benzyl-4-methyl-2-(tetradecanoylamino)thiophene-3-carboxamide
CID 54789656
5-benzyl-2-[(3-bromo-4-methoxybenzoyl)amino]-4-methylthiophene-3-carboxamide
CID 1323704
2-(adamantane-1-carbonylamino)-5-benzyl-4-methylthiophene-3-carboxamide
CID 54787416
N-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)carbamothioyl]furan-2-carboxamide
CID 4631871
5-benzyl-2-[3-(2-chlorophenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxamide
CID 4506502
5-benzyl-4-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiophene-3-carboxamide
CID 1178231
5-benzyl-2-[3-(4-fluorophenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxamide
CID 1303900

Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)carbamoyl]benzoic acid?
The IUPAC name of 2-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)carbamoyl]benzoic acid (CID 1016213) is 2-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)carbamoyl]benzoic acid.
What is the SMILES notation for 2-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)carbamoyl]benzoic acid?
The canonical SMILES for 2-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)carbamoyl]benzoic acid is Cc1c(Cc2ccccc2)sc(NC(=O)c2ccccc2C(=O)O)c1C(N)=O.
What is the InChIKey of 2-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)carbamoyl]benzoic acid?
The InChIKey is RIZBLBUTPNBLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4S/c1-12-16(11-13-7-3-2-4-8-13)28-20(17(12)18(22)24)23-19(25)14-9-5-6-10-15(14)21(26)27/h2-10H,11H2,1H3,(H2,22,24)(H,23,25)(H,26,27).
What are the key properties of 2-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)carbamoyl]benzoic acid?
2-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)carbamoyl]benzoic acid has a molecular weight of 394.45 g/mol, XLogP of 3.70, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)carbamoyl]benzoic acid is sourced from PubChem (CID 1016213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).