3-chloro-N-(3-imidazol-1-ylpropyl)-6-methyl-1-benzothiophene-2-carboxamide

C16H16ClN3OS — CID 3683313

IUPAC3-chloro-N-(3-imidazol-1-ylpropyl)-6-methyl-1-benzothiophene-2-carboxamide
SMILESCc1ccc2c(Cl)c(C(=O)NCCCn3ccnc3)sc2c1
InChIInChI=1S/C16H16ClN3OS/c1-11-3-4-12-13(9-11)22-15(14(12)17)16(21)19-5-2-7-20-8-6-18-10-20/h3-4,6,8-10H,2,5,7H2,1H3,(H,19,21)
InChIKeySPPOJDUVCYOHJP-UHFFFAOYSA-N
MW333.84 g/mol
LogP3.88
Rot. Bonds5

About 3-chloro-N-(3-imidazol-1-ylpropyl)-6-methyl-1-benzothiophene-2-carboxamide

3-chloro-N-(3-imidazol-1-ylpropyl)-6-methyl-1-benzothiophene-2-carboxamide (PubChem CID 3683313) has the molecular formula C16H16ClN3OS and a molecular weight of 333.84 g/mol. Its IUPAC name is 3-chloro-N-(3-imidazol-1-ylpropyl)-6-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-(3-imidazol-1-ylpropyl)-6-methyl-1-benzothiophene-2-carboxamide
PubChem CID3683313
Molecular FormulaC16H16ClN3OS
Molecular Weight333.84 g/mol
Exact Mass333.07
IUPAC Name3-chloro-N-(3-imidazol-1-ylpropyl)-6-methyl-1-benzothiophene-2-carboxamide
SMILESCc1ccc2c(Cl)c(C(=O)NCCCn3ccnc3)sc2c1
InChIInChI=1S/C16H16ClN3OS/c1-11-3-4-12-13(9-11)22-15(14(12)17)16(21)19-5-2-7-20-8-6-18-10-20/h3-4,6,8-10H,2,5,7H2,1H3,(H,19,21)
InChIKeySPPOJDUVCYOHJP-UHFFFAOYSA-N
XLogP3.88
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.84
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(3-imidazol-1-ylpropyl)-6-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-(3-imidazol-1-ylpropyl)-6-methyl-1-benzothiophene-2-carboxamide (CID 3683313) is 3-chloro-N-(3-imidazol-1-ylpropyl)-6-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-(3-imidazol-1-ylpropyl)-6-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-(3-imidazol-1-ylpropyl)-6-methyl-1-benzothiophene-2-carboxamide is Cc1ccc2c(Cl)c(C(=O)NCCCn3ccnc3)sc2c1.
What is the InChIKey of 3-chloro-N-(3-imidazol-1-ylpropyl)-6-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is SPPOJDUVCYOHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3OS/c1-11-3-4-12-13(9-11)22-15(14(12)17)16(21)19-5-2-7-20-8-6-18-10-20/h3-4,6,8-10H,2,5,7H2,1H3,(H,19,21).
What are the key properties of 3-chloro-N-(3-imidazol-1-ylpropyl)-6-methyl-1-benzothiophene-2-carboxamide?
3-chloro-N-(3-imidazol-1-ylpropyl)-6-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 333.84 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(3-imidazol-1-ylpropyl)-6-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 3683313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).