3-chloro-6-nitro-N-pyridin-2-yl-1-benzothiophene-2-carboxamide

C14H8ClN3O3S — CID 739872

IUPAC3-chloro-6-nitro-N-pyridin-2-yl-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1ccccn1)c1sc2cc([N+](=O)[O-])ccc2c1Cl
InChIInChI=1S/C14H8ClN3O3S/c15-12-9-5-4-8(18(20)21)7-10(9)22-13(12)14(19)17-11-3-1-2-6-16-11/h1-7H,(H,16,17,19)
InChIKeyKNRKURFWIPWGKS-UHFFFAOYSA-N
MW333.76 g/mol
LogP4.11
Rot. Bonds3

About 3-chloro-6-nitro-N-pyridin-2-yl-1-benzothiophene-2-carboxamide

3-chloro-6-nitro-N-pyridin-2-yl-1-benzothiophene-2-carboxamide (PubChem CID 739872) has the molecular formula C14H8ClN3O3S and a molecular weight of 333.76 g/mol. Its IUPAC name is 3-chloro-6-nitro-N-pyridin-2-yl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-6-nitro-N-pyridin-2-yl-1-benzothiophene-2-carboxamide
PubChem CID739872
Molecular FormulaC14H8ClN3O3S
Molecular Weight333.76 g/mol
Exact Mass333.00
IUPAC Name3-chloro-6-nitro-N-pyridin-2-yl-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1ccccn1)c1sc2cc([N+](=O)[O-])ccc2c1Cl
InChIInChI=1S/C14H8ClN3O3S/c15-12-9-5-4-8(18(20)21)7-10(9)22-13(12)14(19)17-11-3-1-2-6-16-11/h1-7H,(H,16,17,19)
InChIKeyKNRKURFWIPWGKS-UHFFFAOYSA-N
XLogP4.11
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.76
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-6-nitro-N-pyridin-2-yl-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-6-nitro-N-pyridin-2-yl-1-benzothiophene-2-carboxamide (CID 739872) is 3-chloro-6-nitro-N-pyridin-2-yl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-6-nitro-N-pyridin-2-yl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-6-nitro-N-pyridin-2-yl-1-benzothiophene-2-carboxamide is O=C(Nc1ccccn1)c1sc2cc([N+](=O)[O-])ccc2c1Cl.
What is the InChIKey of 3-chloro-6-nitro-N-pyridin-2-yl-1-benzothiophene-2-carboxamide?
The InChIKey is KNRKURFWIPWGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClN3O3S/c15-12-9-5-4-8(18(20)21)7-10(9)22-13(12)14(19)17-11-3-1-2-6-16-11/h1-7H,(H,16,17,19).
What are the key properties of 3-chloro-6-nitro-N-pyridin-2-yl-1-benzothiophene-2-carboxamide?
3-chloro-6-nitro-N-pyridin-2-yl-1-benzothiophene-2-carboxamide has a molecular weight of 333.76 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-nitro-N-pyridin-2-yl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 739872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).