2-[(4-chlorophenyl)sulfanylmethyl]-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one

C13H12ClN3OS — CID 136941319

IUPAC2-[(4-chlorophenyl)sulfanylmethyl]-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(CSc2ccc(Cl)cc2)nc2c1CNC2
InChIInChI=1S/C13H12ClN3OS/c14-8-1-3-9(4-2-8)19-7-12-16-11-6-15-5-10(11)13(18)17-12/h1-4,15H,5-7H2,(H,16,17,18)
InChIKeyBCPPFKRSSMUNMQ-UHFFFAOYSA-N
MW293.78 g/mol
LogP2.32
Rot. Bonds3

About 2-[(4-chlorophenyl)sulfanylmethyl]-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one

2-[(4-chlorophenyl)sulfanylmethyl]-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one (PubChem CID 136941319) has the molecular formula C13H12ClN3OS and a molecular weight of 293.78 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)sulfanylmethyl]-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(4-chlorophenyl)sulfanylmethyl]-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
PubChem CID136941319
Molecular FormulaC13H12ClN3OS
Molecular Weight293.78 g/mol
Exact Mass293.04
IUPAC Name2-[(4-chlorophenyl)sulfanylmethyl]-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(CSc2ccc(Cl)cc2)nc2c1CNC2
InChIInChI=1S/C13H12ClN3OS/c14-8-1-3-9(4-2-8)19-7-12-16-11-6-15-5-10(11)13(18)17-12/h1-4,15H,5-7H2,(H,16,17,18)
InChIKeyBCPPFKRSSMUNMQ-UHFFFAOYSA-N
XLogP2.32
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.78
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)sulfanylmethyl]-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-[(4-chlorophenyl)sulfanylmethyl]-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one (CID 136941319) is 2-[(4-chlorophenyl)sulfanylmethyl]-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(4-chlorophenyl)sulfanylmethyl]-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-[(4-chlorophenyl)sulfanylmethyl]-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one is O=c1[nH]c(CSc2ccc(Cl)cc2)nc2c1CNC2.
What is the InChIKey of 2-[(4-chlorophenyl)sulfanylmethyl]-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one?
The InChIKey is BCPPFKRSSMUNMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3OS/c14-8-1-3-9(4-2-8)19-7-12-16-11-6-15-5-10(11)13(18)17-12/h1-4,15H,5-7H2,(H,16,17,18).
What are the key properties of 2-[(4-chlorophenyl)sulfanylmethyl]-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one?
2-[(4-chlorophenyl)sulfanylmethyl]-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one has a molecular weight of 293.78 g/mol, XLogP of 2.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)sulfanylmethyl]-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136941319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).