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

C19H20N2OS — CID 755357

IUPAC2-phenyl-3-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC(C)n1c(-c2ccccc2)nc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C19H20N2OS/c1-12(2)21-17(13-8-4-3-5-9-13)20-18-16(19(21)22)14-10-6-7-11-15(14)23-18/h3-5,8-9,12H,6-7,10-11H2,1-2H3
InChIKeyHVOGQYHOPKUJJD-UHFFFAOYSA-N
MW324.45 g/mol
LogP4.58
Rot. Bonds2

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

2-phenyl-3-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 755357) has the molecular formula C19H20N2OS and a molecular weight of 324.45 g/mol. Its IUPAC name is 2-phenyl-3-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-phenyl-3-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID755357
Molecular FormulaC19H20N2OS
Molecular Weight324.45 g/mol
Exact Mass324.13
IUPAC Name2-phenyl-3-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC(C)n1c(-c2ccccc2)nc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C19H20N2OS/c1-12(2)21-17(13-8-4-3-5-9-13)20-18-16(19(21)22)14-10-6-7-11-15(14)23-18/h3-5,8-9,12H,6-7,10-11H2,1-2H3
InChIKeyHVOGQYHOPKUJJD-UHFFFAOYSA-N
XLogP4.58
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-3-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-phenyl-3-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 755357) is 2-phenyl-3-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-phenyl-3-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-phenyl-3-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is CC(C)n1c(-c2ccccc2)nc2sc3c(c2c1=O)CCCC3.
What is the InChIKey of 2-phenyl-3-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is HVOGQYHOPKUJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2OS/c1-12(2)21-17(13-8-4-3-5-9-13)20-18-16(19(21)22)14-10-6-7-11-15(14)23-18/h3-5,8-9,12H,6-7,10-11H2,1-2H3.
What are the key properties of 2-phenyl-3-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-phenyl-3-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 324.45 g/mol, XLogP of 4.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-3-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 755357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).