(4-methoxyphenyl)-[2-(2-nitrophenyl)-1-benzothiophen-3-yl]methanone

C22H15NO4S — CID 46228262

IUPAC(4-methoxyphenyl)-[2-(2-nitrophenyl)-1-benzothiophen-3-yl]methanone
SMILESCOc1ccc(C(=O)c2c(-c3ccccc3[N+](=O)[O-])sc3ccccc23)cc1
InChIInChI=1S/C22H15NO4S/c1-27-15-12-10-14(11-13-15)21(24)20-17-7-3-5-9-19(17)28-22(20)16-6-2-4-8-18(16)23(25)26/h2-13H,1H3
InChIKeyJVCULUMDASWXON-UHFFFAOYSA-N
MW389.43 g/mol
LogP5.72
Rot. Bonds5

About (4-methoxyphenyl)-[2-(2-nitrophenyl)-1-benzothiophen-3-yl]methanone

(4-methoxyphenyl)-[2-(2-nitrophenyl)-1-benzothiophen-3-yl]methanone (PubChem CID 46228262) has the molecular formula C22H15NO4S and a molecular weight of 389.43 g/mol. Its IUPAC name is (4-methoxyphenyl)-[2-(2-nitrophenyl)-1-benzothiophen-3-yl]methanone.

Molecular Properties

Compound Name(4-methoxyphenyl)-[2-(2-nitrophenyl)-1-benzothiophen-3-yl]methanone
PubChem CID46228262
Molecular FormulaC22H15NO4S
Molecular Weight389.43 g/mol
Exact Mass389.07
IUPAC Name(4-methoxyphenyl)-[2-(2-nitrophenyl)-1-benzothiophen-3-yl]methanone
SMILESCOc1ccc(C(=O)c2c(-c3ccccc3[N+](=O)[O-])sc3ccccc23)cc1
InChIInChI=1S/C22H15NO4S/c1-27-15-12-10-14(11-13-15)21(24)20-17-7-3-5-9-19(17)28-22(20)16-6-2-4-8-18(16)23(25)26/h2-13H,1H3
InChIKeyJVCULUMDASWXON-UHFFFAOYSA-N
XLogP5.72
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.43
LogP ≤ 55.72
H-Bond Donors ≤ 50
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'}

Analyze (4-methoxyphenyl)-[2-(2-nitrophenyl)-1-benzothiophen-3-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-(4-methoxyphenyl)methanone
CID 18318529
[2-(4-bromophenyl)-1-benzothiophen-3-yl]-(4-methoxyphenyl)methanone
CID 22753336
(4-bromophenyl)-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]methanone
CID 100980640
[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-[4-(1-methylazepan-1-ium-1-carbonyl)phenyl]methanone
CID 163715409
(4-methoxy-2-nitrophenyl) 3-chloro-1-benzothiophene-2-carboxylate
CID 55340881
3-chloro-N-(4-methoxy-2-nitrophenyl)-1-benzothiophene-2-carboxamide
CID 607020
2-(2-nitrophenyl)dibenzothiophene
CID 66585334
4-methoxy-3-(2-nitrophenyl)benzoic acid
CID 82039203
(4-methoxyphenyl)-[6-(methylamino)-3-nitro-2,4-diphenylphenyl]methanone
CID 171905001
(3-hydroxy-1-benzothiophen-2-yl)-(2-nitrophenyl)methanone;methanol
CID 159910826
6-methoxy-1-(2-nitrophenyl)isoquinoline
CID 134913615
4-methoxy-2-(5-methoxy-2-nitrophenyl)-1-nitrobenzene
CID 12582438

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)-[2-(2-nitrophenyl)-1-benzothiophen-3-yl]methanone?
The IUPAC name of (4-methoxyphenyl)-[2-(2-nitrophenyl)-1-benzothiophen-3-yl]methanone (CID 46228262) is (4-methoxyphenyl)-[2-(2-nitrophenyl)-1-benzothiophen-3-yl]methanone.
What is the SMILES notation for (4-methoxyphenyl)-[2-(2-nitrophenyl)-1-benzothiophen-3-yl]methanone?
The canonical SMILES for (4-methoxyphenyl)-[2-(2-nitrophenyl)-1-benzothiophen-3-yl]methanone is COc1ccc(C(=O)c2c(-c3ccccc3[N+](=O)[O-])sc3ccccc23)cc1.
What is the InChIKey of (4-methoxyphenyl)-[2-(2-nitrophenyl)-1-benzothiophen-3-yl]methanone?
The InChIKey is JVCULUMDASWXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15NO4S/c1-27-15-12-10-14(11-13-15)21(24)20-17-7-3-5-9-19(17)28-22(20)16-6-2-4-8-18(16)23(25)26/h2-13H,1H3.
What are the key properties of (4-methoxyphenyl)-[2-(2-nitrophenyl)-1-benzothiophen-3-yl]methanone?
(4-methoxyphenyl)-[2-(2-nitrophenyl)-1-benzothiophen-3-yl]methanone has a molecular weight of 389.43 g/mol, XLogP of 5.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)-[2-(2-nitrophenyl)-1-benzothiophen-3-yl]methanone is sourced from PubChem (CID 46228262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).