3-methyl-7-thiophen-2-ylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one

C12H13N3O3S2 — CID 128999986

IUPAC3-methyl-7-thiophen-2-ylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
SMILESCn1cnc2c(c1=O)CCN(S(=O)(=O)c1cccs1)C2
InChIInChI=1S/C12H13N3O3S2/c1-14-8-13-10-7-15(5-4-9(10)12(14)16)20(17,18)11-3-2-6-19-11/h2-3,6,8H,4-5,7H2,1H3
InChIKeyPHLYJFPOHQOTEN-UHFFFAOYSA-N
MW311.39 g/mol
LogP0.59
Rot. Bonds2

About 3-methyl-7-thiophen-2-ylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one

3-methyl-7-thiophen-2-ylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 128999986) has the molecular formula C12H13N3O3S2 and a molecular weight of 311.39 g/mol. Its IUPAC name is 3-methyl-7-thiophen-2-ylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-methyl-7-thiophen-2-ylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID128999986
Molecular FormulaC12H13N3O3S2
Molecular Weight311.39 g/mol
Exact Mass311.04
IUPAC Name3-methyl-7-thiophen-2-ylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
SMILESCn1cnc2c(c1=O)CCN(S(=O)(=O)c1cccs1)C2
InChIInChI=1S/C12H13N3O3S2/c1-14-8-13-10-7-15(5-4-9(10)12(14)16)20(17,18)11-3-2-6-19-11/h2-3,6,8H,4-5,7H2,1H3
InChIKeyPHLYJFPOHQOTEN-UHFFFAOYSA-N
XLogP0.59
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-methyl-7-thiophen-2-ylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one with MolForge

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Related Compounds

7-(3-bromothiophen-2-yl)sulfonyl-3-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
CID 167935821
7-[(5-chloro-1-benzothiophen-2-yl)sulfonyl]-3-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
CID 128965069
5-thiophen-2-ylsulfonyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine
CID 53145331
7-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-3-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
CID 127958484
1,2-dimethyl-5-thiophen-2-ylsulfonyl-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-3-one
CID 97392155
3-methyl-7-(2-methyl-3-thiophen-2-ylpropanoyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
CID 128999803
4-thiophen-2-ylsulfonyl-1,4-diazepan-2-one
CID 62897265
1-methyl-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine
CID 97468890
1-thiophen-2-ylsulfonylpiperazin-4-ium
CID 7016013
(1-methyl-5-thiophen-2-ylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)-morpholin-4-ylmethanone
CID 53066774
1-thiophen-2-ylsulfonylpiperidine
CID 765823
7-(3-methoxythiophene-2-carbonyl)-3-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
CID 128999810

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-thiophen-2-ylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 3-methyl-7-thiophen-2-ylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (CID 128999986) is 3-methyl-7-thiophen-2-ylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-methyl-7-thiophen-2-ylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 3-methyl-7-thiophen-2-ylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is Cn1cnc2c(c1=O)CCN(S(=O)(=O)c1cccs1)C2.
What is the InChIKey of 3-methyl-7-thiophen-2-ylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is PHLYJFPOHQOTEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S2/c1-14-8-13-10-7-15(5-4-9(10)12(14)16)20(17,18)11-3-2-6-19-11/h2-3,6,8H,4-5,7H2,1H3.
What are the key properties of 3-methyl-7-thiophen-2-ylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
3-methyl-7-thiophen-2-ylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 311.39 g/mol, XLogP of 0.59, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-thiophen-2-ylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 128999986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).