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

C19H19N3O3S2 — CID 135866734

IUPAC2-methylsulfonyl-7-[(5-phenylthiophen-2-yl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCS(=O)(=O)c1nc2c(c(=O)[nH]1)CCN(Cc1ccc(-c3ccccc3)s1)C2
InChIInChI=1S/C19H19N3O3S2/c1-27(24,25)19-20-16-12-22(10-9-15(16)18(23)21-19)11-14-7-8-17(26-14)13-5-3-2-4-6-13/h2-8H,9-12H2,1H3,(H,20,21,23)
InChIKeyICZNSOVEOYSABY-UHFFFAOYSA-N
MW401.51 g/mol
LogP2.46
Rot. Bonds4

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

2-methylsulfonyl-7-[(5-phenylthiophen-2-yl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135866734) has the molecular formula C19H19N3O3S2 and a molecular weight of 401.51 g/mol. Its IUPAC name is 2-methylsulfonyl-7-[(5-phenylthiophen-2-yl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-methylsulfonyl-7-[(5-phenylthiophen-2-yl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135866734
Molecular FormulaC19H19N3O3S2
Molecular Weight401.51 g/mol
Exact Mass401.09
IUPAC Name2-methylsulfonyl-7-[(5-phenylthiophen-2-yl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCS(=O)(=O)c1nc2c(c(=O)[nH]1)CCN(Cc1ccc(-c3ccccc3)s1)C2
InChIInChI=1S/C19H19N3O3S2/c1-27(24,25)19-20-16-12-22(10-9-15(16)18(23)21-19)11-14-7-8-17(26-14)13-5-3-2-4-6-13/h2-8H,9-12H2,1H3,(H,20,21,23)
InChIKeyICZNSOVEOYSABY-UHFFFAOYSA-N
XLogP2.46
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7-benzyl-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865757
7-[(4,5-dimethylthiophen-2-yl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135866434
6-[(5-phenylthiophen-2-yl)methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135942890
7-[(2-fluorophenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864654
7-[(2,5-dimethylphenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863914
7-[(3-fluoro-2-hydroxyphenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865731
6-[(5-acetylthiophen-2-yl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135942551
7-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135866274
7-[(2-chloro-3,6-difluorophenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864134
7-[(2-fluoro-3-methoxyphenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864474
2-(4-aminophenyl)-6-[(5-phenylthiophen-2-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135942895
6-[(5-phenylthiophen-2-yl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135942899

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-7-[(5-phenylthiophen-2-yl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-methylsulfonyl-7-[(5-phenylthiophen-2-yl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135866734) is 2-methylsulfonyl-7-[(5-phenylthiophen-2-yl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-methylsulfonyl-7-[(5-phenylthiophen-2-yl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-methylsulfonyl-7-[(5-phenylthiophen-2-yl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is CS(=O)(=O)c1nc2c(c(=O)[nH]1)CCN(Cc1ccc(-c3ccccc3)s1)C2.
What is the InChIKey of 2-methylsulfonyl-7-[(5-phenylthiophen-2-yl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is ICZNSOVEOYSABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S2/c1-27(24,25)19-20-16-12-22(10-9-15(16)18(23)21-19)11-14-7-8-17(26-14)13-5-3-2-4-6-13/h2-8H,9-12H2,1H3,(H,20,21,23).
What are the key properties of 2-methylsulfonyl-7-[(5-phenylthiophen-2-yl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
2-methylsulfonyl-7-[(5-phenylthiophen-2-yl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 401.51 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-7-[(5-phenylthiophen-2-yl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135866734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).