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

C16H14N2OS2 — CID 18123998

IUPAC1-(3,4-dimethylphenyl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylethanone
SMILESCc1ccc(C(=O)CSc2ncnc3ccsc23)cc1C
InChIInChI=1S/C16H14N2OS2/c1-10-3-4-12(7-11(10)2)14(19)8-21-16-15-13(5-6-20-15)17-9-18-16/h3-7,9H,8H2,1-2H3
InChIKeyYPNGKPRHSIMVRG-UHFFFAOYSA-N
MW314.44 g/mol
LogP4.28
Rot. Bonds4

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

1-(3,4-dimethylphenyl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylethanone (PubChem CID 18123998) has the molecular formula C16H14N2OS2 and a molecular weight of 314.44 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylethanone.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylethanone
PubChem CID18123998
Molecular FormulaC16H14N2OS2
Molecular Weight314.44 g/mol
Exact Mass314.05
IUPAC Name1-(3,4-dimethylphenyl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylethanone
SMILESCc1ccc(C(=O)CSc2ncnc3ccsc23)cc1C
InChIInChI=1S/C16H14N2OS2/c1-10-3-4-12(7-11(10)2)14(19)8-21-16-15-13(5-6-20-15)17-9-18-16/h3-7,9H,8H2,1-2H3
InChIKeyYPNGKPRHSIMVRG-UHFFFAOYSA-N
XLogP4.28
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.44
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-methylphenyl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylethanone
CID 34256425
1-(4-methylsulfonylphenyl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylethanone
CID 18123886
1-(1,3-benzodioxol-5-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylethanone
CID 51280422
[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
2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetic acid
CID 43236106
1-[4-(difluoromethoxy)phenyl]-2-thieno[3,2-d]pyrimidin-4-ylsulfanylethanone
CID 34245392
methyl 2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetate
CID 2808870
methyl 4-methyl-3-[(2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetyl)amino]benzoate
CID 34247171
N-(3-methylbutan-2-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetamide
CID 46661730
methyl 2,4-dimethyl-5-(2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetyl)-1H-pyrrole-3-carboxylate
CID 17423377
N-(3-methoxypropyl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetamide
CID 46661847

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylethanone?
The IUPAC name of 1-(3,4-dimethylphenyl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylethanone (CID 18123998) is 1-(3,4-dimethylphenyl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylethanone.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylethanone?
The canonical SMILES for 1-(3,4-dimethylphenyl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylethanone is Cc1ccc(C(=O)CSc2ncnc3ccsc23)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylethanone?
The InChIKey is YPNGKPRHSIMVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2OS2/c1-10-3-4-12(7-11(10)2)14(19)8-21-16-15-13(5-6-20-15)17-9-18-16/h3-7,9H,8H2,1-2H3.
What are the key properties of 1-(3,4-dimethylphenyl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylethanone?
1-(3,4-dimethylphenyl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylethanone has a molecular weight of 314.44 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylethanone is sourced from PubChem (CID 18123998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).