(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-phenylsulfanylacetate

C15H12N2O3S2 — CID 135600141

IUPAC(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-phenylsulfanylacetate
SMILESO=C(CSc1ccccc1)OCc1nc2ccsc2c(=O)[nH]1
InChIInChI=1S/C15H12N2O3S2/c18-13(9-22-10-4-2-1-3-5-10)20-8-12-16-11-6-7-21-14(11)15(19)17-12/h1-7H,8-9H2,(H,16,17,19)
InChIKeyAHSCPGPUSGCUES-UHFFFAOYSA-N
MW332.41 g/mol
LogP2.82
Rot. Bonds5

About (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-phenylsulfanylacetate

(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-phenylsulfanylacetate (PubChem CID 135600141) has the molecular formula C15H12N2O3S2 and a molecular weight of 332.41 g/mol. Its IUPAC name is (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-phenylsulfanylacetate.

Molecular Properties

Compound Name(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-phenylsulfanylacetate
PubChem CID135600141
Molecular FormulaC15H12N2O3S2
Molecular Weight332.41 g/mol
Exact Mass332.03
IUPAC Name(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-phenylsulfanylacetate
SMILESO=C(CSc1ccccc1)OCc1nc2ccsc2c(=O)[nH]1
InChIInChI=1S/C15H12N2O3S2/c18-13(9-22-10-4-2-1-3-5-10)20-8-12-16-11-6-7-21-14(11)15(19)17-12/h1-7H,8-9H2,(H,16,17,19)
InChIKeyAHSCPGPUSGCUES-UHFFFAOYSA-N
XLogP2.82
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl benzoate
CID 135787461
(4-Hydroxythieno[3,2-d]pyrimidin-2-yl)methyl (phenylsulfonyl)methioninate
CID 135697645
Ethyl 2-[(4-oxo-3,4-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetate
CID 135428362
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate
CID 135870958
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 3-(benzenesulfonamido)propanoate
CID 135690744
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate
CID 135690801
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-[(3-chlorophenyl)methylsulfanyl]acetate
CID 135819581
2-(morpholin-4-ylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one
CID 135687169
2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methoxy]acetic acid
CID 136992784
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-(4-fluorophenyl)sulfanylacetate
CID 135677116
2-[(4-fluorophenyl)methylsulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135680778
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-(4-fluorophenyl)sulfanylacetate
CID 16571286

Frequently Asked Questions

What is the IUPAC name of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-phenylsulfanylacetate?
The IUPAC name of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-phenylsulfanylacetate (CID 135600141) is (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-phenylsulfanylacetate.
What is the SMILES notation for (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-phenylsulfanylacetate?
The canonical SMILES for (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-phenylsulfanylacetate is O=C(CSc1ccccc1)OCc1nc2ccsc2c(=O)[nH]1.
What is the InChIKey of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-phenylsulfanylacetate?
The InChIKey is AHSCPGPUSGCUES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3S2/c18-13(9-22-10-4-2-1-3-5-10)20-8-12-16-11-6-7-21-14(11)15(19)17-12/h1-7H,8-9H2,(H,16,17,19).
What are the key properties of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-phenylsulfanylacetate?
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-phenylsulfanylacetate has a molecular weight of 332.41 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-phenylsulfanylacetate is sourced from PubChem (CID 135600141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).