2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3,6-dimethylthieno[2,3-d]pyrimidin-4-one

C16H13ClN2O2S2 — CID 6488838

IUPAC2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCc1cc2c(=O)n(C)c(SCC(=O)c3ccc(Cl)cc3)nc2s1
InChIInChI=1S/C16H13ClN2O2S2/c1-9-7-12-14(23-9)18-16(19(2)15(12)21)22-8-13(20)10-3-5-11(17)6-4-10/h3-7H,8H2,1-2H3
InChIKeyDEQPOKFYLBQRMK-UHFFFAOYSA-N
MW364.88 g/mol
LogP3.93
Rot. Bonds4

About 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3,6-dimethylthieno[2,3-d]pyrimidin-4-one

2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3,6-dimethylthieno[2,3-d]pyrimidin-4-one (PubChem CID 6488838) has the molecular formula C16H13ClN2O2S2 and a molecular weight of 364.88 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3,6-dimethylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3,6-dimethylthieno[2,3-d]pyrimidin-4-one
PubChem CID6488838
Molecular FormulaC16H13ClN2O2S2
Molecular Weight364.88 g/mol
Exact Mass364.01
IUPAC Name2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCc1cc2c(=O)n(C)c(SCC(=O)c3ccc(Cl)cc3)nc2s1
InChIInChI=1S/C16H13ClN2O2S2/c1-9-7-12-14(23-9)18-16(19(2)15(12)21)22-8-13(20)10-3-5-11(17)6-4-10/h3-7H,8H2,1-2H3
InChIKeyDEQPOKFYLBQRMK-UHFFFAOYSA-N
XLogP3.93
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.88
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3,6-dimethylthieno[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

2-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-3,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 39860954
3-(3,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoic acid
CID 27241406
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1357424
2-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-6-methylthieno[2,3-d]pyrimidin-4-one
CID 6488760
2-(3,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(3-nitrophenyl)acetamide
CID 135996262
4-chloro-N'-[2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]benzohydrazide
CID 35790709
2-(6-ethyl-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetic acid
CID 7174412
3-(4-chlorophenyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylthieno[2,3-d]pyrimidin-4-one
CID 2375017
1-(4-chlorophenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone
CID 724945
2-[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl]sulfanyl-3-methylthieno[2,3-d]pyrimidin-4-one
CID 35772813
2-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)sulfanylacetate
CID 7174444
2-(3-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 35772562

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3,6-dimethylthieno[2,3-d]pyrimidin-4-one (CID 6488838) is 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3,6-dimethylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3,6-dimethylthieno[2,3-d]pyrimidin-4-one is Cc1cc2c(=O)n(C)c(SCC(=O)c3ccc(Cl)cc3)nc2s1.
What is the InChIKey of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is DEQPOKFYLBQRMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O2S2/c1-9-7-12-14(23-9)18-16(19(2)15(12)21)22-8-13(20)10-3-5-11(17)6-4-10/h3-7H,8H2,1-2H3.
What are the key properties of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3,6-dimethylthieno[2,3-d]pyrimidin-4-one?
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3,6-dimethylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 364.88 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3,6-dimethylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 6488838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).