1-(2,5-dimethylthiophen-3-yl)-2-(4-nitrophenyl)sulfinylethanone

C14H13NO4S2 — CID 64639325

IUPAC1-(2,5-dimethylthiophen-3-yl)-2-(4-nitrophenyl)sulfinylethanone
SMILESCc1cc(C(=O)CS(=O)c2ccc([N+](=O)[O-])cc2)c(C)s1
InChIInChI=1S/C14H13NO4S2/c1-9-7-13(10(2)20-9)14(16)8-21(19)12-5-3-11(4-6-12)15(17)18/h3-7H,8H2,1-2H3
InChIKeyIOXYRNHOWYDIKX-UHFFFAOYSA-N
MW323.40 g/mol
LogP3.26
Rot. Bonds5

About 1-(2,5-dimethylthiophen-3-yl)-2-(4-nitrophenyl)sulfinylethanone

1-(2,5-dimethylthiophen-3-yl)-2-(4-nitrophenyl)sulfinylethanone (PubChem CID 64639325) has the molecular formula C14H13NO4S2 and a molecular weight of 323.40 g/mol. Its IUPAC name is 1-(2,5-dimethylthiophen-3-yl)-2-(4-nitrophenyl)sulfinylethanone.

Molecular Properties

Compound Name1-(2,5-dimethylthiophen-3-yl)-2-(4-nitrophenyl)sulfinylethanone
PubChem CID64639325
Molecular FormulaC14H13NO4S2
Molecular Weight323.40 g/mol
Exact Mass323.03
IUPAC Name1-(2,5-dimethylthiophen-3-yl)-2-(4-nitrophenyl)sulfinylethanone
SMILESCc1cc(C(=O)CS(=O)c2ccc([N+](=O)[O-])cc2)c(C)s1
InChIInChI=1S/C14H13NO4S2/c1-9-7-13(10(2)20-9)14(16)8-21(19)12-5-3-11(4-6-12)15(17)18/h3-7H,8H2,1-2H3
InChIKeyIOXYRNHOWYDIKX-UHFFFAOYSA-N
XLogP3.26
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 53.26
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 1-(2,5-dimethylthiophen-3-yl)-2-(4-nitrophenyl)sulfinylethanone 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

1-(2,5-dimethylthiophen-3-yl)-2-(4-methylphenyl)sulfinylethanone
CID 64636296
1-(2-methylphenyl)-2-(4-nitrophenyl)sulfinylethanone
CID 64638918
1-(2,5-dimethylthiophen-3-yl)-2-(4-methoxyphenyl)sulfinylethanone
CID 64638239
2-(3-chlorophenyl)sulfinyl-1-(2,5-dimethylthiophen-3-yl)ethanone
CID 64637762
2-(4-nitrophenyl)sulfinyl-1-thiophen-2-ylethanone
CID 64640924
1-(2,5-dimethylthiophen-3-yl)-2-thiophen-2-ylsulfinylethanone
CID 64640088
(2,5-dimethylthiophen-3-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 9273216
[2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 7648458
3-bromo-1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-5-nitropyridin-2-one
CID 115687185
N-[3-(2,5-dimethylthiophen-3-yl)-1-(3-nitrophenyl)-3-oxopropyl]acetamide
CID 56668620
1-(2,5-dimethylthiophen-3-yl)-2-(4-methyl-2-nitrophenoxy)ethanone
CID 28595390
1-[(R)-butylsulfinyl]-4-nitrobenzene
CID 124629789

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylthiophen-3-yl)-2-(4-nitrophenyl)sulfinylethanone?
The IUPAC name of 1-(2,5-dimethylthiophen-3-yl)-2-(4-nitrophenyl)sulfinylethanone (CID 64639325) is 1-(2,5-dimethylthiophen-3-yl)-2-(4-nitrophenyl)sulfinylethanone.
What is the SMILES notation for 1-(2,5-dimethylthiophen-3-yl)-2-(4-nitrophenyl)sulfinylethanone?
The canonical SMILES for 1-(2,5-dimethylthiophen-3-yl)-2-(4-nitrophenyl)sulfinylethanone is Cc1cc(C(=O)CS(=O)c2ccc([N+](=O)[O-])cc2)c(C)s1.
What is the InChIKey of 1-(2,5-dimethylthiophen-3-yl)-2-(4-nitrophenyl)sulfinylethanone?
The InChIKey is IOXYRNHOWYDIKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4S2/c1-9-7-13(10(2)20-9)14(16)8-21(19)12-5-3-11(4-6-12)15(17)18/h3-7H,8H2,1-2H3.
What are the key properties of 1-(2,5-dimethylthiophen-3-yl)-2-(4-nitrophenyl)sulfinylethanone?
1-(2,5-dimethylthiophen-3-yl)-2-(4-nitrophenyl)sulfinylethanone has a molecular weight of 323.40 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylthiophen-3-yl)-2-(4-nitrophenyl)sulfinylethanone is sourced from PubChem (CID 64639325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).