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

C16H13ClN2O3S2 — CID 135819581

IUPAC(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-[(3-chlorophenyl)methylsulfanyl]acetate
SMILESO=C(CSCc1cccc(Cl)c1)OCc1nc2ccsc2c(=O)[nH]1
InChIInChI=1S/C16H13ClN2O3S2/c17-11-3-1-2-10(6-11)8-23-9-14(20)22-7-13-18-12-4-5-24-15(12)16(21)19-13/h1-6H,7-9H2,(H,18,19,21)
InChIKeyFUXGMKSNRFOONA-UHFFFAOYSA-N
MW380.88 g/mol
LogP3.61
Rot. Bonds6

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

(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-[(3-chlorophenyl)methylsulfanyl]acetate (PubChem CID 135819581) has the molecular formula C16H13ClN2O3S2 and a molecular weight of 380.88 g/mol. Its IUPAC name is (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-[(3-chlorophenyl)methylsulfanyl]acetate.

Molecular Properties

Compound Name(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-[(3-chlorophenyl)methylsulfanyl]acetate
PubChem CID135819581
Molecular FormulaC16H13ClN2O3S2
Molecular Weight380.88 g/mol
Exact Mass380.01
IUPAC Name(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-[(3-chlorophenyl)methylsulfanyl]acetate
SMILESO=C(CSCc1cccc(Cl)c1)OCc1nc2ccsc2c(=O)[nH]1
InChIInChI=1S/C16H13ClN2O3S2/c17-11-3-1-2-10(6-11)8-23-9-14(20)22-7-13-18-12-4-5-24-15(12)16(21)19-13/h1-6H,7-9H2,(H,18,19,21)
InChIKeyFUXGMKSNRFOONA-UHFFFAOYSA-N
XLogP3.61
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.88
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-[(3-chlorophenyl)methylsulfanyl]acetate?
The IUPAC name of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-[(3-chlorophenyl)methylsulfanyl]acetate (CID 135819581) is (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-[(3-chlorophenyl)methylsulfanyl]acetate.
What is the SMILES notation for (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-[(3-chlorophenyl)methylsulfanyl]acetate?
The canonical SMILES for (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-[(3-chlorophenyl)methylsulfanyl]acetate is O=C(CSCc1cccc(Cl)c1)OCc1nc2ccsc2c(=O)[nH]1.
What is the InChIKey of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-[(3-chlorophenyl)methylsulfanyl]acetate?
The InChIKey is FUXGMKSNRFOONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O3S2/c17-11-3-1-2-10(6-11)8-23-9-14(20)22-7-13-18-12-4-5-24-15(12)16(21)19-13/h1-6H,7-9H2,(H,18,19,21).
What are the key properties of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-[(3-chlorophenyl)methylsulfanyl]acetate?
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-[(3-chlorophenyl)methylsulfanyl]acetate has a molecular weight of 380.88 g/mol, XLogP of 3.61, 6 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-[(3-chlorophenyl)methylsulfanyl]acetate is sourced from PubChem (CID 135819581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).