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

C22H20Cl2N2O3S — CID 71740206

IUPAC3-[[butyl(phenyl)carbamoyl]amino]-5-(3,4-dichlorophenyl)thiophene-2-carboxylic acid
SMILESCCCCN(C(=O)Nc1cc(-c2ccc(Cl)c(Cl)c2)sc1C(=O)O)c1ccccc1
InChIInChI=1S/C22H20Cl2N2O3S/c1-2-3-11-26(15-7-5-4-6-8-15)22(29)25-18-13-19(30-20(18)21(27)28)14-9-10-16(23)17(24)12-14/h4-10,12-13H,2-3,11H2,1H3,(H,25,29)(H,27,28)
InChIKeyMSOATEPFHJWOLZ-UHFFFAOYSA-N
MW463.39 g/mol
LogP7.26
Rot. Bonds7

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

3-[[butyl(phenyl)carbamoyl]amino]-5-(3,4-dichlorophenyl)thiophene-2-carboxylic acid (PubChem CID 71740206) has the molecular formula C22H20Cl2N2O3S and a molecular weight of 463.39 g/mol. Its IUPAC name is 3-[[butyl(phenyl)carbamoyl]amino]-5-(3,4-dichlorophenyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[butyl(phenyl)carbamoyl]amino]-5-(3,4-dichlorophenyl)thiophene-2-carboxylic acid
PubChem CID71740206
Molecular FormulaC22H20Cl2N2O3S
Molecular Weight463.39 g/mol
Exact Mass462.06
IUPAC Name3-[[butyl(phenyl)carbamoyl]amino]-5-(3,4-dichlorophenyl)thiophene-2-carboxylic acid
SMILESCCCCN(C(=O)Nc1cc(-c2ccc(Cl)c(Cl)c2)sc1C(=O)O)c1ccccc1
InChIInChI=1S/C22H20Cl2N2O3S/c1-2-3-11-26(15-7-5-4-6-8-15)22(29)25-18-13-19(30-20(18)21(27)28)14-9-10-16(23)17(24)12-14/h4-10,12-13H,2-3,11H2,1H3,(H,25,29)(H,27,28)
InChIKeyMSOATEPFHJWOLZ-UHFFFAOYSA-N
XLogP7.26
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.39
LogP ≤ 57.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[butyl(phenyl)carbamoyl]amino]-5-(3,4-dichlorophenyl)thiophene-2-carboxylic acid?
The IUPAC name of 3-[[butyl(phenyl)carbamoyl]amino]-5-(3,4-dichlorophenyl)thiophene-2-carboxylic acid (CID 71740206) is 3-[[butyl(phenyl)carbamoyl]amino]-5-(3,4-dichlorophenyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[butyl(phenyl)carbamoyl]amino]-5-(3,4-dichlorophenyl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-[[butyl(phenyl)carbamoyl]amino]-5-(3,4-dichlorophenyl)thiophene-2-carboxylic acid is CCCCN(C(=O)Nc1cc(-c2ccc(Cl)c(Cl)c2)sc1C(=O)O)c1ccccc1.
What is the InChIKey of 3-[[butyl(phenyl)carbamoyl]amino]-5-(3,4-dichlorophenyl)thiophene-2-carboxylic acid?
The InChIKey is MSOATEPFHJWOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N2O3S/c1-2-3-11-26(15-7-5-4-6-8-15)22(29)25-18-13-19(30-20(18)21(27)28)14-9-10-16(23)17(24)12-14/h4-10,12-13H,2-3,11H2,1H3,(H,25,29)(H,27,28).
What are the key properties of 3-[[butyl(phenyl)carbamoyl]amino]-5-(3,4-dichlorophenyl)thiophene-2-carboxylic acid?
3-[[butyl(phenyl)carbamoyl]amino]-5-(3,4-dichlorophenyl)thiophene-2-carboxylic acid has a molecular weight of 463.39 g/mol, XLogP of 7.26, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[butyl(phenyl)carbamoyl]amino]-5-(3,4-dichlorophenyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 71740206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).