3-benzyl-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C23H20N2OS — CID 3720821

IUPAC3-benzyl-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1c2c3c(sc2nc(-c2ccccc2)n1Cc1ccccc1)CCCC3
InChIInChI=1S/C23H20N2OS/c26-23-20-18-13-7-8-14-19(18)27-22(20)24-21(17-11-5-2-6-12-17)25(23)15-16-9-3-1-4-10-16/h1-6,9-12H,7-8,13-15H2
InChIKeyWZFMSNIKPXEQRV-UHFFFAOYSA-N
MW372.49 g/mol
LogP5.05
Rot. Bonds3

About 3-benzyl-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

3-benzyl-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 3720821) has the molecular formula C23H20N2OS and a molecular weight of 372.49 g/mol. Its IUPAC name is 3-benzyl-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-benzyl-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID3720821
Molecular FormulaC23H20N2OS
Molecular Weight372.49 g/mol
Exact Mass372.13
IUPAC Name3-benzyl-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1c2c3c(sc2nc(-c2ccccc2)n1Cc1ccccc1)CCCC3
InChIInChI=1S/C23H20N2OS/c26-23-20-18-13-7-8-14-19(18)27-22(20)24-21(17-11-5-2-6-12-17)25(23)15-16-9-3-1-4-10-16/h1-6,9-12H,7-8,13-15H2
InChIKeyWZFMSNIKPXEQRV-UHFFFAOYSA-N
XLogP5.05
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.49
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-benzyl-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 3720821) is 3-benzyl-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-benzyl-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-benzyl-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is O=c1c2c3c(sc2nc(-c2ccccc2)n1Cc1ccccc1)CCCC3.
What is the InChIKey of 3-benzyl-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is WZFMSNIKPXEQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2OS/c26-23-20-18-13-7-8-14-19(18)27-22(20)24-21(17-11-5-2-6-12-17)25(23)15-16-9-3-1-4-10-16/h1-6,9-12H,7-8,13-15H2.
What are the key properties of 3-benzyl-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-benzyl-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 372.49 g/mol, XLogP of 5.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 3720821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).