6-[(5-acetylthiophen-2-yl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C15H17N3O4S2 — CID 135942551

IUPAC6-[(5-acetylthiophen-2-yl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCC(=O)c1ccc(CN2CCc3nc(S(C)(=O)=O)[nH]c(=O)c3C2)s1
InChIInChI=1S/C15H17N3O4S2/c1-9(19)13-4-3-10(23-13)7-18-6-5-12-11(8-18)14(20)17-15(16-12)24(2,21)22/h3-4H,5-8H2,1-2H3,(H,16,17,20)
InChIKeyZIZJRCXCUSJPPX-UHFFFAOYSA-N
MW367.45 g/mol
LogP1.00
Rot. Bonds4

About 6-[(5-acetylthiophen-2-yl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-[(5-acetylthiophen-2-yl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135942551) has the molecular formula C15H17N3O4S2 and a molecular weight of 367.45 g/mol. Its IUPAC name is 6-[(5-acetylthiophen-2-yl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(5-acetylthiophen-2-yl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135942551
Molecular FormulaC15H17N3O4S2
Molecular Weight367.45 g/mol
Exact Mass367.07
IUPAC Name6-[(5-acetylthiophen-2-yl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCC(=O)c1ccc(CN2CCc3nc(S(C)(=O)=O)[nH]c(=O)c3C2)s1
InChIInChI=1S/C15H17N3O4S2/c1-9(19)13-4-3-10(23-13)7-18-6-5-12-11(8-18)14(20)17-15(16-12)24(2,21)22/h3-4H,5-8H2,1-2H3,(H,16,17,20)
InChIKeyZIZJRCXCUSJPPX-UHFFFAOYSA-N
XLogP1.00
TPSA100.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-[(5-acetylthiophen-2-yl)methyl]-2-(4-aminophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135942555
6-[(4-bromothiophen-2-yl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861124
5-[(4-oxo-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]thiophene-2-carboxylic acid
CID 135862660
6-[(2-ethylphenyl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917737
6-[(2,6-difluorophenyl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917297
2-methylsulfonyl-6-[(4-propylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135920110
2-methylsulfonyl-7-[(5-phenylthiophen-2-yl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135866734
6-[(2,6-dimethoxyphenyl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917337
6-[(5-methyl-1H-imidazol-4-yl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135862601
6-[[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135947602
6-[(3-bromo-4-pyridinyl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135946409
6-[(8-hydroxyquinolin-2-yl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135862541

Frequently Asked Questions

What is the IUPAC name of 6-[(5-acetylthiophen-2-yl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(5-acetylthiophen-2-yl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135942551) is 6-[(5-acetylthiophen-2-yl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(5-acetylthiophen-2-yl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(5-acetylthiophen-2-yl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CC(=O)c1ccc(CN2CCc3nc(S(C)(=O)=O)[nH]c(=O)c3C2)s1.
What is the InChIKey of 6-[(5-acetylthiophen-2-yl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is ZIZJRCXCUSJPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4S2/c1-9(19)13-4-3-10(23-13)7-18-6-5-12-11(8-18)14(20)17-15(16-12)24(2,21)22/h3-4H,5-8H2,1-2H3,(H,16,17,20).
What are the key properties of 6-[(5-acetylthiophen-2-yl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(5-acetylthiophen-2-yl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 367.45 g/mol, XLogP of 1.00, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-acetylthiophen-2-yl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135942551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).