3-chloro-6-nitro-N-(2-phenylethyl)-1-benzothiophene-2-carboxamide

C17H13ClN2O3S — CID 1350163

IUPAC3-chloro-6-nitro-N-(2-phenylethyl)-1-benzothiophene-2-carboxamide
SMILESO=C(NCCc1ccccc1)c1sc2cc([N+](=O)[O-])ccc2c1Cl
InChIInChI=1S/C17H13ClN2O3S/c18-15-13-7-6-12(20(22)23)10-14(13)24-16(15)17(21)19-9-8-11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H,19,21)
InChIKeyUQODICXVWJRPKS-UHFFFAOYSA-N
MW360.82 g/mol
LogP4.44
Rot. Bonds5

About 3-chloro-6-nitro-N-(2-phenylethyl)-1-benzothiophene-2-carboxamide

3-chloro-6-nitro-N-(2-phenylethyl)-1-benzothiophene-2-carboxamide (PubChem CID 1350163) has the molecular formula C17H13ClN2O3S and a molecular weight of 360.82 g/mol. Its IUPAC name is 3-chloro-6-nitro-N-(2-phenylethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-6-nitro-N-(2-phenylethyl)-1-benzothiophene-2-carboxamide
PubChem CID1350163
Molecular FormulaC17H13ClN2O3S
Molecular Weight360.82 g/mol
Exact Mass360.03
IUPAC Name3-chloro-6-nitro-N-(2-phenylethyl)-1-benzothiophene-2-carboxamide
SMILESO=C(NCCc1ccccc1)c1sc2cc([N+](=O)[O-])ccc2c1Cl
InChIInChI=1S/C17H13ClN2O3S/c18-15-13-7-6-12(20(22)23)10-14(13)24-16(15)17(21)19-9-8-11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H,19,21)
InChIKeyUQODICXVWJRPKS-UHFFFAOYSA-N
XLogP4.44
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.82
LogP ≤ 54.44
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-6-nitro-N-(2-phenylethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-6-nitro-N-(2-phenylethyl)-1-benzothiophene-2-carboxamide (CID 1350163) is 3-chloro-6-nitro-N-(2-phenylethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-6-nitro-N-(2-phenylethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-6-nitro-N-(2-phenylethyl)-1-benzothiophene-2-carboxamide is O=C(NCCc1ccccc1)c1sc2cc([N+](=O)[O-])ccc2c1Cl.
What is the InChIKey of 3-chloro-6-nitro-N-(2-phenylethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is UQODICXVWJRPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O3S/c18-15-13-7-6-12(20(22)23)10-14(13)24-16(15)17(21)19-9-8-11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H,19,21).
What are the key properties of 3-chloro-6-nitro-N-(2-phenylethyl)-1-benzothiophene-2-carboxamide?
3-chloro-6-nitro-N-(2-phenylethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 360.82 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-nitro-N-(2-phenylethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 1350163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).