3-chloro-N-[3-(2-methyl-4-nitroimidazol-1-yl)propyl]-1-benzothiophene-2-carboxamide

C16H15ClN4O3S — CID 118722911

IUPAC3-chloro-N-[3-(2-methyl-4-nitroimidazol-1-yl)propyl]-1-benzothiophene-2-carboxamide
SMILESCc1nc([N+](=O)[O-])cn1CCCNC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C16H15ClN4O3S/c1-10-19-13(21(23)24)9-20(10)8-4-7-18-16(22)15-14(17)11-5-2-3-6-12(11)25-15/h2-3,5-6,9H,4,7-8H2,1H3,(H,18,22)
InChIKeyPSWCJDDYLCVRKC-UHFFFAOYSA-N
MW378.84 g/mol
LogP3.79
Rot. Bonds6

About 3-chloro-N-[3-(2-methyl-4-nitroimidazol-1-yl)propyl]-1-benzothiophene-2-carboxamide

3-chloro-N-[3-(2-methyl-4-nitroimidazol-1-yl)propyl]-1-benzothiophene-2-carboxamide (PubChem CID 118722911) has the molecular formula C16H15ClN4O3S and a molecular weight of 378.84 g/mol. Its IUPAC name is 3-chloro-N-[3-(2-methyl-4-nitroimidazol-1-yl)propyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[3-(2-methyl-4-nitroimidazol-1-yl)propyl]-1-benzothiophene-2-carboxamide
PubChem CID118722911
Molecular FormulaC16H15ClN4O3S
Molecular Weight378.84 g/mol
Exact Mass378.06
IUPAC Name3-chloro-N-[3-(2-methyl-4-nitroimidazol-1-yl)propyl]-1-benzothiophene-2-carboxamide
SMILESCc1nc([N+](=O)[O-])cn1CCCNC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C16H15ClN4O3S/c1-10-19-13(21(23)24)9-20(10)8-4-7-18-16(22)15-14(17)11-5-2-3-6-12(11)25-15/h2-3,5-6,9H,4,7-8H2,1H3,(H,18,22)
InChIKeyPSWCJDDYLCVRKC-UHFFFAOYSA-N
XLogP3.79
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.84
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 3-chloro-N-[3-(2-methyl-4-nitroimidazol-1-yl)propyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[3-(2-methyl-4-nitroimidazol-1-yl)propyl]-1-benzothiophene-2-carboxamide (CID 118722911) is 3-chloro-N-[3-(2-methyl-4-nitroimidazol-1-yl)propyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[3-(2-methyl-4-nitroimidazol-1-yl)propyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[3-(2-methyl-4-nitroimidazol-1-yl)propyl]-1-benzothiophene-2-carboxamide is Cc1nc([N+](=O)[O-])cn1CCCNC(=O)c1sc2ccccc2c1Cl.
What is the InChIKey of 3-chloro-N-[3-(2-methyl-4-nitroimidazol-1-yl)propyl]-1-benzothiophene-2-carboxamide?
The InChIKey is PSWCJDDYLCVRKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O3S/c1-10-19-13(21(23)24)9-20(10)8-4-7-18-16(22)15-14(17)11-5-2-3-6-12(11)25-15/h2-3,5-6,9H,4,7-8H2,1H3,(H,18,22).
What are the key properties of 3-chloro-N-[3-(2-methyl-4-nitroimidazol-1-yl)propyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[3-(2-methyl-4-nitroimidazol-1-yl)propyl]-1-benzothiophene-2-carboxamide has a molecular weight of 378.84 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-(2-methyl-4-nitroimidazol-1-yl)propyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 118722911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).