3-chloro-N-[(4-fluorophenyl)methyl]-6-nitro-1-benzothiophene-2-carboxamide

C16H10ClFN2O3S — CID 1223595

IUPAC3-chloro-N-[(4-fluorophenyl)methyl]-6-nitro-1-benzothiophene-2-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1sc2cc([N+](=O)[O-])ccc2c1Cl
InChIInChI=1S/C16H10ClFN2O3S/c17-14-12-6-5-11(20(22)23)7-13(12)24-15(14)16(21)19-8-9-1-3-10(18)4-2-9/h1-7H,8H2,(H,19,21)
InChIKeyUXLBSULMVFSPJN-UHFFFAOYSA-N
MW364.79 g/mol
LogP4.53
Rot. Bonds4

About 3-chloro-N-[(4-fluorophenyl)methyl]-6-nitro-1-benzothiophene-2-carboxamide

3-chloro-N-[(4-fluorophenyl)methyl]-6-nitro-1-benzothiophene-2-carboxamide (PubChem CID 1223595) has the molecular formula C16H10ClFN2O3S and a molecular weight of 364.79 g/mol. Its IUPAC name is 3-chloro-N-[(4-fluorophenyl)methyl]-6-nitro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[(4-fluorophenyl)methyl]-6-nitro-1-benzothiophene-2-carboxamide
PubChem CID1223595
Molecular FormulaC16H10ClFN2O3S
Molecular Weight364.79 g/mol
Exact Mass364.01
IUPAC Name3-chloro-N-[(4-fluorophenyl)methyl]-6-nitro-1-benzothiophene-2-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1sc2cc([N+](=O)[O-])ccc2c1Cl
InChIInChI=1S/C16H10ClFN2O3S/c17-14-12-6-5-11(20(22)23)7-13(12)24-15(14)16(21)19-8-9-1-3-10(18)4-2-9/h1-7H,8H2,(H,19,21)
InChIKeyUXLBSULMVFSPJN-UHFFFAOYSA-N
XLogP4.53
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.79
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[(4-fluorophenyl)methyl]-6-nitro-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[(4-fluorophenyl)methyl]-6-nitro-1-benzothiophene-2-carboxamide (CID 1223595) is 3-chloro-N-[(4-fluorophenyl)methyl]-6-nitro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[(4-fluorophenyl)methyl]-6-nitro-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[(4-fluorophenyl)methyl]-6-nitro-1-benzothiophene-2-carboxamide is O=C(NCc1ccc(F)cc1)c1sc2cc([N+](=O)[O-])ccc2c1Cl.
What is the InChIKey of 3-chloro-N-[(4-fluorophenyl)methyl]-6-nitro-1-benzothiophene-2-carboxamide?
The InChIKey is UXLBSULMVFSPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClFN2O3S/c17-14-12-6-5-11(20(22)23)7-13(12)24-15(14)16(21)19-8-9-1-3-10(18)4-2-9/h1-7H,8H2,(H,19,21).
What are the key properties of 3-chloro-N-[(4-fluorophenyl)methyl]-6-nitro-1-benzothiophene-2-carboxamide?
3-chloro-N-[(4-fluorophenyl)methyl]-6-nitro-1-benzothiophene-2-carboxamide has a molecular weight of 364.79 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(4-fluorophenyl)methyl]-6-nitro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 1223595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).