methyl 2-(3-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetate

C14H12N2O3S3 — CID 18075636

IUPACmethyl 2-(3-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetate
SMILESCOC(=O)CSc1nc2scc(-c3cccs3)c2c(=O)n1C
InChIInChI=1S/C14H12N2O3S3/c1-16-13(18)11-8(9-4-3-5-20-9)6-21-12(11)15-14(16)22-7-10(17)19-2/h3-6H,7H2,1-2H3
InChIKeyBKNQVXVRFMHLIW-UHFFFAOYSA-N
MW352.46 g/mol
LogP2.99
Rot. Bonds4

About methyl 2-(3-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetate

methyl 2-(3-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetate (PubChem CID 18075636) has the molecular formula C14H12N2O3S3 and a molecular weight of 352.46 g/mol. Its IUPAC name is methyl 2-(3-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-(3-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetate
PubChem CID18075636
Molecular FormulaC14H12N2O3S3
Molecular Weight352.46 g/mol
Exact Mass352.00
IUPAC Namemethyl 2-(3-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetate
SMILESCOC(=O)CSc1nc2scc(-c3cccs3)c2c(=O)n1C
InChIInChI=1S/C14H12N2O3S3/c1-16-13(18)11-8(9-4-3-5-20-9)6-21-12(11)15-14(16)22-7-10(17)19-2/h3-6H,7H2,1-2H3
InChIKeyBKNQVXVRFMHLIW-UHFFFAOYSA-N
XLogP2.99
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2,6-dichlorophenyl)-2-(3-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 35772982
N-(3-methoxyphenyl)-2-(3-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 29182613
2-(3-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(4-methylphenyl)methyl]acetamide
CID 35790783
2-(3-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(thiophen-2-ylmethylcarbamoyl)acetamide
CID 27028552
N-(3-acetylphenyl)-2-(3-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 16542391
N-(4-cyanophenyl)-2-(3-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 35772987
2-but-3-enylsulfanyl-3-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
CID 86777784
N-(1-cyanocyclopentyl)-2-(3-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 17408268
N-[4-(dimethylsulfamoyl)phenyl]-2-(3-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 16542372
2-(3-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-phenyl-N-prop-2-enylacetamide
CID 27971648
2-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]sulfanyl-3-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
CID 31147318
2-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-3-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
CID 30475321

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetate?
The IUPAC name of methyl 2-(3-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetate (CID 18075636) is methyl 2-(3-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetate.
What is the SMILES notation for methyl 2-(3-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetate?
The canonical SMILES for methyl 2-(3-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetate is COC(=O)CSc1nc2scc(-c3cccs3)c2c(=O)n1C.
What is the InChIKey of methyl 2-(3-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetate?
The InChIKey is BKNQVXVRFMHLIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3S3/c1-16-13(18)11-8(9-4-3-5-20-9)6-21-12(11)15-14(16)22-7-10(17)19-2/h3-6H,7H2,1-2H3.
What are the key properties of methyl 2-(3-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetate?
methyl 2-(3-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetate has a molecular weight of 352.46 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetate is sourced from PubChem (CID 18075636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).