2-benzylsulfanyl-6-(2-phenylethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C22H23N3OS — CID 137316890

IUPAC2-benzylsulfanyl-6-(2-phenylethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(SCc2ccccc2)nc2c1CN(CCc1ccccc1)CC2
InChIInChI=1S/C22H23N3OS/c26-21-19-15-25(13-11-17-7-3-1-4-8-17)14-12-20(19)23-22(24-21)27-16-18-9-5-2-6-10-18/h1-10H,11-16H2,(H,23,24,26)
InChIKeyLYTUTUJOVYDWQV-UHFFFAOYSA-N
MW377.51 g/mol
LogP3.66
Rot. Bonds6

About 2-benzylsulfanyl-6-(2-phenylethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

2-benzylsulfanyl-6-(2-phenylethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 137316890) has the molecular formula C22H23N3OS and a molecular weight of 377.51 g/mol. Its IUPAC name is 2-benzylsulfanyl-6-(2-phenylethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-benzylsulfanyl-6-(2-phenylethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID137316890
Molecular FormulaC22H23N3OS
Molecular Weight377.51 g/mol
Exact Mass377.16
IUPAC Name2-benzylsulfanyl-6-(2-phenylethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(SCc2ccccc2)nc2c1CN(CCc1ccccc1)CC2
InChIInChI=1S/C22H23N3OS/c26-21-19-15-25(13-11-17-7-3-1-4-8-17)14-12-20(19)23-22(24-21)27-16-18-9-5-2-6-10-18/h1-10H,11-16H2,(H,23,24,26)
InChIKeyLYTUTUJOVYDWQV-UHFFFAOYSA-N
XLogP3.66
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-benzylsulfanyl-6-(2-phenylethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one with MolForge

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Related Compounds

2-[(3-methoxyphenyl)methylsulfanyl]-6-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135951971
6-(2-phenylethyl)-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 137309732
N-benzyl-2-[(6-benzyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 135506183
2-[(6-benzyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-methylphenyl)acetamide
CID 135999115
3-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanylmethyl]benzoic acid
CID 136923072
N-(1,3-benzodioxol-5-yl)-2-[(6-benzyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 135922222
2-[(6-benzyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 135914932
2-[(6-benzyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 135999067
2-[(6-benzyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide
CID 135922219
2-[(4-methylphenyl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135463918
6-benzyl-2-[4-(ethylsulfanylmethyl)anilino]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136683744
2-[(4-aminophenyl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 136923254

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-6-(2-phenylethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-benzylsulfanyl-6-(2-phenylethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 137316890) is 2-benzylsulfanyl-6-(2-phenylethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-benzylsulfanyl-6-(2-phenylethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-benzylsulfanyl-6-(2-phenylethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=c1[nH]c(SCc2ccccc2)nc2c1CN(CCc1ccccc1)CC2.
What is the InChIKey of 2-benzylsulfanyl-6-(2-phenylethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is LYTUTUJOVYDWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3OS/c26-21-19-15-25(13-11-17-7-3-1-4-8-17)14-12-20(19)23-22(24-21)27-16-18-9-5-2-6-10-18/h1-10H,11-16H2,(H,23,24,26).
What are the key properties of 2-benzylsulfanyl-6-(2-phenylethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-benzylsulfanyl-6-(2-phenylethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 377.51 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-6-(2-phenylethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 137316890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).