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

C17H17N3OS2 — CID 135866522

IUPAC7-[(4-methylthiophen-2-yl)methyl]-2-thiophen-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCc1csc(CN2CCc3c(nc(-c4cccs4)[nH]c3=O)C2)c1
InChIInChI=1S/C17H17N3OS2/c1-11-7-12(23-10-11)8-20-5-4-13-14(9-20)18-16(19-17(13)21)15-3-2-6-22-15/h2-3,6-7,10H,4-5,8-9H2,1H3,(H,18,19,21)
InChIKeyNKDUFGJTVDGGTK-UHFFFAOYSA-N
MW343.48 g/mol
LogP3.43
Rot. Bonds3

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

7-[(4-methylthiophen-2-yl)methyl]-2-thiophen-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135866522) has the molecular formula C17H17N3OS2 and a molecular weight of 343.48 g/mol. Its IUPAC name is 7-[(4-methylthiophen-2-yl)methyl]-2-thiophen-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(4-methylthiophen-2-yl)methyl]-2-thiophen-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135866522
Molecular FormulaC17H17N3OS2
Molecular Weight343.48 g/mol
Exact Mass343.08
IUPAC Name7-[(4-methylthiophen-2-yl)methyl]-2-thiophen-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCc1csc(CN2CCc3c(nc(-c4cccs4)[nH]c3=O)C2)c1
InChIInChI=1S/C17H17N3OS2/c1-11-7-12(23-10-11)8-20-5-4-13-14(9-20)18-16(19-17(13)21)15-3-2-6-22-15/h2-3,6-7,10H,4-5,8-9H2,1H3,(H,18,19,21)
InChIKeyNKDUFGJTVDGGTK-UHFFFAOYSA-N
XLogP3.43
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.48
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-[(3,5-difluorophenyl)methyl]-2-thiophen-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865200
7-[(2,4-dihydroxy-6-methylphenyl)methyl]-2-thiophen-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863662
7-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-2-thiophen-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864282
7-[(2,5-dihydroxyphenyl)methyl]-2-thiophen-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863862
7-(ethoxymethyl)-2-thiophen-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135866122
7-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-thiophen-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863982
6-[[5-(4-methylphenyl)thiophen-2-yl]methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135943258
7-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-thiophen-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865360
6-[(5-methyl-3-pyridinyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135947850
6-[(2,6-dimethylphenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917365
6-[(2-chloro-6-methylphenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917625
6-[[5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]furan-2-yl]methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135943937

Frequently Asked Questions

What is the IUPAC name of 7-[(4-methylthiophen-2-yl)methyl]-2-thiophen-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[(4-methylthiophen-2-yl)methyl]-2-thiophen-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135866522) is 7-[(4-methylthiophen-2-yl)methyl]-2-thiophen-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(4-methylthiophen-2-yl)methyl]-2-thiophen-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[(4-methylthiophen-2-yl)methyl]-2-thiophen-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is Cc1csc(CN2CCc3c(nc(-c4cccs4)[nH]c3=O)C2)c1.
What is the InChIKey of 7-[(4-methylthiophen-2-yl)methyl]-2-thiophen-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is NKDUFGJTVDGGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3OS2/c1-11-7-12(23-10-11)8-20-5-4-13-14(9-20)18-16(19-17(13)21)15-3-2-6-22-15/h2-3,6-7,10H,4-5,8-9H2,1H3,(H,18,19,21).
What are the key properties of 7-[(4-methylthiophen-2-yl)methyl]-2-thiophen-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-[(4-methylthiophen-2-yl)methyl]-2-thiophen-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 343.48 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-methylthiophen-2-yl)methyl]-2-thiophen-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135866522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).