1-(4-methylsulfonylphenyl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylethanone

C15H12N2O3S3 — CID 18123886

IUPAC1-(4-methylsulfonylphenyl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylethanone
SMILESCS(=O)(=O)c1ccc(C(=O)CSc2ncnc3ccsc23)cc1
InChIInChI=1S/C15H12N2O3S3/c1-23(19,20)11-4-2-10(3-5-11)13(18)8-22-15-14-12(6-7-21-14)16-9-17-15/h2-7,9H,8H2,1H3
InChIKeyFMJLKTSJTYOXRF-UHFFFAOYSA-N
MW364.47 g/mol
LogP3.07
Rot. Bonds5

About 1-(4-methylsulfonylphenyl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylethanone

1-(4-methylsulfonylphenyl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylethanone (PubChem CID 18123886) has the molecular formula C15H12N2O3S3 and a molecular weight of 364.47 g/mol. Its IUPAC name is 1-(4-methylsulfonylphenyl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylethanone.

Molecular Properties

Compound Name1-(4-methylsulfonylphenyl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylethanone
PubChem CID18123886
Molecular FormulaC15H12N2O3S3
Molecular Weight364.47 g/mol
Exact Mass364.00
IUPAC Name1-(4-methylsulfonylphenyl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylethanone
SMILESCS(=O)(=O)c1ccc(C(=O)CSc2ncnc3ccsc23)cc1
InChIInChI=1S/C15H12N2O3S3/c1-23(19,20)11-4-2-10(3-5-11)13(18)8-22-15-14-12(6-7-21-14)16-9-17-15/h2-7,9H,8H2,1H3
InChIKeyFMJLKTSJTYOXRF-UHFFFAOYSA-N
XLogP3.07
TPSA76.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-methylphenyl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylethanone
CID 34256425
1-(3,4-dimethylphenyl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylethanone
CID 18123998
[4-(2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetyl)phenyl]urea
CID 34111095
2-methyl-N-[4-(2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetyl)phenyl]propanamide
CID 34253042
1-[4-(difluoromethoxy)phenyl]-2-thieno[3,2-d]pyrimidin-4-ylsulfanylethanone
CID 34245392
2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetic acid
CID 43236106
methyl 2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetate
CID 2808870
1-(1,3-benzodioxol-5-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylethanone
CID 51280422
methyl 2,4-dimethyl-5-(2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetyl)-1H-pyrrole-3-carboxylate
CID 17423377
N-(3-methylbutan-2-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetamide
CID 46661730
4-nitro-N'-(2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetyl)benzohydrazide
CID 46661780
methyl 4-methyl-3-[(2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetyl)amino]benzoate
CID 34247171

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfonylphenyl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylethanone?
The IUPAC name of 1-(4-methylsulfonylphenyl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylethanone (CID 18123886) is 1-(4-methylsulfonylphenyl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylethanone.
What is the SMILES notation for 1-(4-methylsulfonylphenyl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylethanone?
The canonical SMILES for 1-(4-methylsulfonylphenyl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylethanone is CS(=O)(=O)c1ccc(C(=O)CSc2ncnc3ccsc23)cc1.
What is the InChIKey of 1-(4-methylsulfonylphenyl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylethanone?
The InChIKey is FMJLKTSJTYOXRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3S3/c1-23(19,20)11-4-2-10(3-5-11)13(18)8-22-15-14-12(6-7-21-14)16-9-17-15/h2-7,9H,8H2,1H3.
What are the key properties of 1-(4-methylsulfonylphenyl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylethanone?
1-(4-methylsulfonylphenyl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylethanone has a molecular weight of 364.47 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfonylphenyl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylethanone is sourced from PubChem (CID 18123886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).