2-benzylsulfanyl-3H-thieno[3,2-d]pyrimidin-4-one

C13H10N2OS2 — CID 135439659

IUPAC2-benzylsulfanyl-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(SCc2ccccc2)nc2ccsc12
InChIInChI=1S/C13H10N2OS2/c16-12-11-10(6-7-17-11)14-13(15-12)18-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,14,15,16)
InChIKeyMRBRIMRLUCZNAP-UHFFFAOYSA-N
MW274.37 g/mol
LogP3.28
Rot. Bonds3

About 2-benzylsulfanyl-3H-thieno[3,2-d]pyrimidin-4-one

2-benzylsulfanyl-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 135439659) has the molecular formula C13H10N2OS2 and a molecular weight of 274.37 g/mol. Its IUPAC name is 2-benzylsulfanyl-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-benzylsulfanyl-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID135439659
Molecular FormulaC13H10N2OS2
Molecular Weight274.37 g/mol
Exact Mass274.02
IUPAC Name2-benzylsulfanyl-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(SCc2ccccc2)nc2ccsc12
InChIInChI=1S/C13H10N2OS2/c16-12-11-10(6-7-17-11)14-13(15-12)18-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,14,15,16)
InChIKeyMRBRIMRLUCZNAP-UHFFFAOYSA-N
XLogP3.28
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-benzylsulfanyl-3H-thieno[3,2-d]pyrimidin-4-one (CID 135439659) is 2-benzylsulfanyl-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-benzylsulfanyl-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-benzylsulfanyl-3H-thieno[3,2-d]pyrimidin-4-one is O=c1[nH]c(SCc2ccccc2)nc2ccsc12.
What is the InChIKey of 2-benzylsulfanyl-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is MRBRIMRLUCZNAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2OS2/c16-12-11-10(6-7-17-11)14-13(15-12)18-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,14,15,16).
What are the key properties of 2-benzylsulfanyl-3H-thieno[3,2-d]pyrimidin-4-one?
2-benzylsulfanyl-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 274.37 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135439659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).