1-(4-methoxyphenyl)-5,6-dimethyl-3-(4-nitrophenyl)-4,7-dihydro-2-benzothiophene

C23H21NO3S — CID 14668878

IUPAC1-(4-methoxyphenyl)-5,6-dimethyl-3-(4-nitrophenyl)-4,7-dihydro-2-benzothiophene
SMILESCOc1ccc(-c2sc(-c3ccc([N+](=O)[O-])cc3)c3c2CC(C)=C(C)C3)cc1
InChIInChI=1S/C23H21NO3S/c1-14-12-20-21(13-15(14)2)23(17-6-10-19(27-3)11-7-17)28-22(20)16-4-8-18(9-5-16)24(25)26/h4-11H,12-13H2,1-3H3
InChIKeyTWBVALXOHSZVQG-UHFFFAOYSA-N
MW391.49 g/mol
LogP6.43
Rot. Bonds4

About 1-(4-methoxyphenyl)-5,6-dimethyl-3-(4-nitrophenyl)-4,7-dihydro-2-benzothiophene

1-(4-methoxyphenyl)-5,6-dimethyl-3-(4-nitrophenyl)-4,7-dihydro-2-benzothiophene (PubChem CID 14668878) has the molecular formula C23H21NO3S and a molecular weight of 391.49 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-5,6-dimethyl-3-(4-nitrophenyl)-4,7-dihydro-2-benzothiophene.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-5,6-dimethyl-3-(4-nitrophenyl)-4,7-dihydro-2-benzothiophene
PubChem CID14668878
Molecular FormulaC23H21NO3S
Molecular Weight391.49 g/mol
Exact Mass391.12
IUPAC Name1-(4-methoxyphenyl)-5,6-dimethyl-3-(4-nitrophenyl)-4,7-dihydro-2-benzothiophene
SMILESCOc1ccc(-c2sc(-c3ccc([N+](=O)[O-])cc3)c3c2CC(C)=C(C)C3)cc1
InChIInChI=1S/C23H21NO3S/c1-14-12-20-21(13-15(14)2)23(17-6-10-19(27-3)11-7-17)28-22(20)16-4-8-18(9-5-16)24(25)26/h4-11H,12-13H2,1-3H3
InChIKeyTWBVALXOHSZVQG-UHFFFAOYSA-N
XLogP6.43
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.49
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(4-methoxyphenyl)-5,6-dimethyl-3-(4-nitrophenyl)-4,7-dihydro-2-benzothiophene 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

N-[5-(4-methoxyphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-yl]-4-methylbenzamide
CID 2279983
1,3-dimethoxy-5-(4-nitrophenyl)benzene
CID 101434697
1-[1-(4-methoxyphenyl)ethenyl]-4-nitrobenzene
CID 14961617
2-(4-methoxyphenyl)-4-(4-nitrophenyl)pyridine
CID 141380203
1-chloroethanol;1-methoxy-4-nitrobenzene
CID 145362894
[4-(4-methoxybenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 1147872
2-(4-methoxyphenyl)-3-(4-nitrophenyl)-2H-azirine
CID 102257808
(4-methoxyphenyl)-(4-nitrophenyl)imino-oxidoazanium
CID 15151138
5-(4-methoxyphenyl)-2-(4-nitrophenyl)-1,3-oxazol-4-amine
CID 14269277
2,4-dimethoxy-1-(4-nitrophenyl)benzene
CID 59205838
(E)-1-(4-methoxyphenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-en-1-one
CID 5340118
5-methoxy-2-(4-nitrophenyl)-1-benzofuran
CID 11680584

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-5,6-dimethyl-3-(4-nitrophenyl)-4,7-dihydro-2-benzothiophene?
The IUPAC name of 1-(4-methoxyphenyl)-5,6-dimethyl-3-(4-nitrophenyl)-4,7-dihydro-2-benzothiophene (CID 14668878) is 1-(4-methoxyphenyl)-5,6-dimethyl-3-(4-nitrophenyl)-4,7-dihydro-2-benzothiophene.
What is the SMILES notation for 1-(4-methoxyphenyl)-5,6-dimethyl-3-(4-nitrophenyl)-4,7-dihydro-2-benzothiophene?
The canonical SMILES for 1-(4-methoxyphenyl)-5,6-dimethyl-3-(4-nitrophenyl)-4,7-dihydro-2-benzothiophene is COc1ccc(-c2sc(-c3ccc([N+](=O)[O-])cc3)c3c2CC(C)=C(C)C3)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-5,6-dimethyl-3-(4-nitrophenyl)-4,7-dihydro-2-benzothiophene?
The InChIKey is TWBVALXOHSZVQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO3S/c1-14-12-20-21(13-15(14)2)23(17-6-10-19(27-3)11-7-17)28-22(20)16-4-8-18(9-5-16)24(25)26/h4-11H,12-13H2,1-3H3.
What are the key properties of 1-(4-methoxyphenyl)-5,6-dimethyl-3-(4-nitrophenyl)-4,7-dihydro-2-benzothiophene?
1-(4-methoxyphenyl)-5,6-dimethyl-3-(4-nitrophenyl)-4,7-dihydro-2-benzothiophene has a molecular weight of 391.49 g/mol, XLogP of 6.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-5,6-dimethyl-3-(4-nitrophenyl)-4,7-dihydro-2-benzothiophene is sourced from PubChem (CID 14668878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).