5-(3,4-dichlorophenyl)-3-[[methyl(phenyl)carbamoyl]amino]thiophene-2-carboxylic acid

C19H14Cl2N2O3S — CID 71740079

IUPAC5-(3,4-dichlorophenyl)-3-[[methyl(phenyl)carbamoyl]amino]thiophene-2-carboxylic acid
SMILESCN(C(=O)Nc1cc(-c2ccc(Cl)c(Cl)c2)sc1C(=O)O)c1ccccc1
InChIInChI=1S/C19H14Cl2N2O3S/c1-23(12-5-3-2-4-6-12)19(26)22-15-10-16(27-17(15)18(24)25)11-7-8-13(20)14(21)9-11/h2-10H,1H3,(H,22,26)(H,24,25)
InChIKeyIDVVRBAAQKVASM-UHFFFAOYSA-N
MW421.31 g/mol
LogP6.09
Rot. Bonds4

About 5-(3,4-dichlorophenyl)-3-[[methyl(phenyl)carbamoyl]amino]thiophene-2-carboxylic acid

5-(3,4-dichlorophenyl)-3-[[methyl(phenyl)carbamoyl]amino]thiophene-2-carboxylic acid (PubChem CID 71740079) has the molecular formula C19H14Cl2N2O3S and a molecular weight of 421.31 g/mol. Its IUPAC name is 5-(3,4-dichlorophenyl)-3-[[methyl(phenyl)carbamoyl]amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(3,4-dichlorophenyl)-3-[[methyl(phenyl)carbamoyl]amino]thiophene-2-carboxylic acid
PubChem CID71740079
Molecular FormulaC19H14Cl2N2O3S
Molecular Weight421.31 g/mol
Exact Mass420.01
IUPAC Name5-(3,4-dichlorophenyl)-3-[[methyl(phenyl)carbamoyl]amino]thiophene-2-carboxylic acid
SMILESCN(C(=O)Nc1cc(-c2ccc(Cl)c(Cl)c2)sc1C(=O)O)c1ccccc1
InChIInChI=1S/C19H14Cl2N2O3S/c1-23(12-5-3-2-4-6-12)19(26)22-15-10-16(27-17(15)18(24)25)11-7-8-13(20)14(21)9-11/h2-10H,1H3,(H,22,26)(H,24,25)
InChIKeyIDVVRBAAQKVASM-UHFFFAOYSA-N
XLogP6.09
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.31
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dichlorophenyl)-3-[[methyl(phenyl)carbamoyl]amino]thiophene-2-carboxylic acid?
The IUPAC name of 5-(3,4-dichlorophenyl)-3-[[methyl(phenyl)carbamoyl]amino]thiophene-2-carboxylic acid (CID 71740079) is 5-(3,4-dichlorophenyl)-3-[[methyl(phenyl)carbamoyl]amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(3,4-dichlorophenyl)-3-[[methyl(phenyl)carbamoyl]amino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-(3,4-dichlorophenyl)-3-[[methyl(phenyl)carbamoyl]amino]thiophene-2-carboxylic acid is CN(C(=O)Nc1cc(-c2ccc(Cl)c(Cl)c2)sc1C(=O)O)c1ccccc1.
What is the InChIKey of 5-(3,4-dichlorophenyl)-3-[[methyl(phenyl)carbamoyl]amino]thiophene-2-carboxylic acid?
The InChIKey is IDVVRBAAQKVASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2N2O3S/c1-23(12-5-3-2-4-6-12)19(26)22-15-10-16(27-17(15)18(24)25)11-7-8-13(20)14(21)9-11/h2-10H,1H3,(H,22,26)(H,24,25).
What are the key properties of 5-(3,4-dichlorophenyl)-3-[[methyl(phenyl)carbamoyl]amino]thiophene-2-carboxylic acid?
5-(3,4-dichlorophenyl)-3-[[methyl(phenyl)carbamoyl]amino]thiophene-2-carboxylic acid has a molecular weight of 421.31 g/mol, XLogP of 6.09, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dichlorophenyl)-3-[[methyl(phenyl)carbamoyl]amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 71740079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).