N-propyl-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzothiophene-2-carboxamide

C23H27N3O2S — CID 177379322

IUPACN-propyl-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
SMILESCCCNNC(=O)c1ccc(CN(CCC)C(=O)c2cc3ccccc3s2)cc1
InChIInChI=1S/C23H27N3O2S/c1-3-13-24-25-22(27)18-11-9-17(10-12-18)16-26(14-4-2)23(28)21-15-19-7-5-6-8-20(19)29-21/h5-12,15,24H,3-4,13-14,16H2,1-2H3,(H,25,27)
InChIKeyCOKNVTJWQGSXKA-UHFFFAOYSA-N
MW409.56 g/mol
LogP4.60
Rot. Bonds9

About N-propyl-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzothiophene-2-carboxamide

N-propyl-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzothiophene-2-carboxamide (PubChem CID 177379322) has the molecular formula C23H27N3O2S and a molecular weight of 409.56 g/mol. Its IUPAC name is N-propyl-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-propyl-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
PubChem CID177379322
Molecular FormulaC23H27N3O2S
Molecular Weight409.56 g/mol
Exact Mass409.18
IUPAC NameN-propyl-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
SMILESCCCNNC(=O)c1ccc(CN(CCC)C(=O)c2cc3ccccc3s2)cc1
InChIInChI=1S/C23H27N3O2S/c1-3-13-24-25-22(27)18-11-9-17(10-12-18)16-26(14-4-2)23(28)21-15-19-7-5-6-8-20(19)29-21/h5-12,15,24H,3-4,13-14,16H2,1-2H3,(H,25,27)
InChIKeyCOKNVTJWQGSXKA-UHFFFAOYSA-N
XLogP4.60
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-propyl-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-propyl-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzothiophene-2-carboxamide (CID 177379322) is N-propyl-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-propyl-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-propyl-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzothiophene-2-carboxamide is CCCNNC(=O)c1ccc(CN(CCC)C(=O)c2cc3ccccc3s2)cc1.
What is the InChIKey of N-propyl-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is COKNVTJWQGSXKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2S/c1-3-13-24-25-22(27)18-11-9-17(10-12-18)16-26(14-4-2)23(28)21-15-19-7-5-6-8-20(19)29-21/h5-12,15,24H,3-4,13-14,16H2,1-2H3,(H,25,27).
What are the key properties of N-propyl-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzothiophene-2-carboxamide?
N-propyl-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 409.56 g/mol, XLogP of 4.60, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-propyl-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 177379322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).