2-amino-N-butyl-4,5-bis(4-chlorophenyl)thiophene-3-carboxamide

C21H20Cl2N2OS — CID 71657940

IUPAC2-amino-N-butyl-4,5-bis(4-chlorophenyl)thiophene-3-carboxamide
SMILESCCCCNC(=O)c1c(N)sc(-c2ccc(Cl)cc2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C21H20Cl2N2OS/c1-2-3-12-25-21(26)18-17(13-4-8-15(22)9-5-13)19(27-20(18)24)14-6-10-16(23)11-7-14/h4-11H,2-3,12,24H2,1H3,(H,25,26)
InChIKeyNYXPBKAJSGDSJN-UHFFFAOYSA-N
MW419.38 g/mol
LogP6.50
Rot. Bonds6

About 2-amino-N-butyl-4,5-bis(4-chlorophenyl)thiophene-3-carboxamide

2-amino-N-butyl-4,5-bis(4-chlorophenyl)thiophene-3-carboxamide (PubChem CID 71657940) has the molecular formula C21H20Cl2N2OS and a molecular weight of 419.38 g/mol. Its IUPAC name is 2-amino-N-butyl-4,5-bis(4-chlorophenyl)thiophene-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-butyl-4,5-bis(4-chlorophenyl)thiophene-3-carboxamide
PubChem CID71657940
Molecular FormulaC21H20Cl2N2OS
Molecular Weight419.38 g/mol
Exact Mass418.07
IUPAC Name2-amino-N-butyl-4,5-bis(4-chlorophenyl)thiophene-3-carboxamide
SMILESCCCCNC(=O)c1c(N)sc(-c2ccc(Cl)cc2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C21H20Cl2N2OS/c1-2-3-12-25-21(26)18-17(13-4-8-15(22)9-5-13)19(27-20(18)24)14-6-10-16(23)11-7-14/h4-11H,2-3,12,24H2,1H3,(H,25,26)
InChIKeyNYXPBKAJSGDSJN-UHFFFAOYSA-N
XLogP6.50
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.38
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-butyl-4,5-bis(4-chlorophenyl)thiophene-3-carboxamide?
The IUPAC name of 2-amino-N-butyl-4,5-bis(4-chlorophenyl)thiophene-3-carboxamide (CID 71657940) is 2-amino-N-butyl-4,5-bis(4-chlorophenyl)thiophene-3-carboxamide.
What is the SMILES notation for 2-amino-N-butyl-4,5-bis(4-chlorophenyl)thiophene-3-carboxamide?
The canonical SMILES for 2-amino-N-butyl-4,5-bis(4-chlorophenyl)thiophene-3-carboxamide is CCCCNC(=O)c1c(N)sc(-c2ccc(Cl)cc2)c1-c1ccc(Cl)cc1.
What is the InChIKey of 2-amino-N-butyl-4,5-bis(4-chlorophenyl)thiophene-3-carboxamide?
The InChIKey is NYXPBKAJSGDSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N2OS/c1-2-3-12-25-21(26)18-17(13-4-8-15(22)9-5-13)19(27-20(18)24)14-6-10-16(23)11-7-14/h4-11H,2-3,12,24H2,1H3,(H,25,26).
What are the key properties of 2-amino-N-butyl-4,5-bis(4-chlorophenyl)thiophene-3-carboxamide?
2-amino-N-butyl-4,5-bis(4-chlorophenyl)thiophene-3-carboxamide has a molecular weight of 419.38 g/mol, XLogP of 6.50, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-butyl-4,5-bis(4-chlorophenyl)thiophene-3-carboxamide is sourced from PubChem (CID 71657940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).