6-(1-benzothiophen-2-ylmethyl)-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C22H19N3OS — CID 135942765

IUPAC6-(1-benzothiophen-2-ylmethyl)-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccccc2)nc2c1CN(Cc1cc3ccccc3s1)CC2
InChIInChI=1S/C22H19N3OS/c26-22-18-14-25(13-17-12-16-8-4-5-9-20(16)27-17)11-10-19(18)23-21(24-22)15-6-2-1-3-7-15/h1-9,12H,10-11,13-14H2,(H,23,24,26)
InChIKeySIKYWYAYQIBCBR-UHFFFAOYSA-N
MW373.48 g/mol
LogP4.21
Rot. Bonds3

About 6-(1-benzothiophen-2-ylmethyl)-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-(1-benzothiophen-2-ylmethyl)-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135942765) has the molecular formula C22H19N3OS and a molecular weight of 373.48 g/mol. Its IUPAC name is 6-(1-benzothiophen-2-ylmethyl)-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(1-benzothiophen-2-ylmethyl)-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135942765
Molecular FormulaC22H19N3OS
Molecular Weight373.48 g/mol
Exact Mass373.12
IUPAC Name6-(1-benzothiophen-2-ylmethyl)-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccccc2)nc2c1CN(Cc1cc3ccccc3s1)CC2
InChIInChI=1S/C22H19N3OS/c26-22-18-14-25(13-17-12-16-8-4-5-9-20(16)27-17)11-10-19(18)23-21(24-22)15-6-2-1-3-7-15/h1-9,12H,10-11,13-14H2,(H,23,24,26)
InChIKeySIKYWYAYQIBCBR-UHFFFAOYSA-N
XLogP4.21
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-(1-benzothiophen-2-ylmethyl)-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one with MolForge

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Related Compounds

7-(1-benzothiophen-2-ylmethyl)-2-pyridin-4-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135866908
2-(4-aminophenyl)-6-[(5-phenylthiophen-2-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135942895
6-[(2-ethylphenyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917731
6-[(5-bromofuran-2-yl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135862395
6-[[5-(3-methoxyphenyl)thiophen-2-yl]methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135947003
6-[(2,4-dichlorophenyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916891
5-[(4-oxo-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]furan-2-carboxylic acid
CID 135861438
6-[(2,5-dihydroxyphenyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917151
6-benzyl-2-(4-chlorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 137091053
6-[(3,5-dichloro-4-pyridinyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135945123
2-phenyl-6-[(4-propylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135920104
7-(1-benzothiophen-2-ylmethyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135866906

Frequently Asked Questions

What is the IUPAC name of 6-(1-benzothiophen-2-ylmethyl)-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-(1-benzothiophen-2-ylmethyl)-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135942765) is 6-(1-benzothiophen-2-ylmethyl)-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-(1-benzothiophen-2-ylmethyl)-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-(1-benzothiophen-2-ylmethyl)-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=c1[nH]c(-c2ccccc2)nc2c1CN(Cc1cc3ccccc3s1)CC2.
What is the InChIKey of 6-(1-benzothiophen-2-ylmethyl)-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is SIKYWYAYQIBCBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3OS/c26-22-18-14-25(13-17-12-16-8-4-5-9-20(16)27-17)11-10-19(18)23-21(24-22)15-6-2-1-3-7-15/h1-9,12H,10-11,13-14H2,(H,23,24,26).
What are the key properties of 6-(1-benzothiophen-2-ylmethyl)-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-(1-benzothiophen-2-ylmethyl)-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 373.48 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-benzothiophen-2-ylmethyl)-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135942765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).