2-[(2-chlorophenyl)methylsulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one

C14H11ClN2OS2 — CID 135836575

IUPAC2-[(2-chlorophenyl)methylsulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(CSCc2ccccc2Cl)nc2ccsc12
InChIInChI=1S/C14H11ClN2OS2/c15-10-4-2-1-3-9(10)7-19-8-12-16-11-5-6-20-13(11)14(18)17-12/h1-6H,7-8H2,(H,16,17,18)
InChIKeyCUIQHUJPPSIYGZ-UHFFFAOYSA-N
MW322.84 g/mol
LogP4.07
Rot. Bonds4

About 2-[(2-chlorophenyl)methylsulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one

2-[(2-chlorophenyl)methylsulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 135836575) has the molecular formula C14H11ClN2OS2 and a molecular weight of 322.84 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylsulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID135836575
Molecular FormulaC14H11ClN2OS2
Molecular Weight322.84 g/mol
Exact Mass322.00
IUPAC Name2-[(2-chlorophenyl)methylsulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(CSCc2ccccc2Cl)nc2ccsc12
InChIInChI=1S/C14H11ClN2OS2/c15-10-4-2-1-3-9(10)7-19-8-12-16-11-5-6-20-13(11)14(18)17-12/h1-6H,7-8H2,(H,16,17,18)
InChIKeyCUIQHUJPPSIYGZ-UHFFFAOYSA-N
XLogP4.07
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.84
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylsulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[(2-chlorophenyl)methylsulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one (CID 135836575) is 2-[(2-chlorophenyl)methylsulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(2-chlorophenyl)methylsulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one is O=c1[nH]c(CSCc2ccccc2Cl)nc2ccsc12.
What is the InChIKey of 2-[(2-chlorophenyl)methylsulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is CUIQHUJPPSIYGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2OS2/c15-10-4-2-1-3-9(10)7-19-8-12-16-11-5-6-20-13(11)14(18)17-12/h1-6H,7-8H2,(H,16,17,18).
What are the key properties of 2-[(2-chlorophenyl)methylsulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one?
2-[(2-chlorophenyl)methylsulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 322.84 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylsulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135836575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).