7-methylsulfonyl-2-[1-(2-thiophen-3-ylacetyl)pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C18H22N4O4S2 — CID 136796918

IUPAC7-methylsulfonyl-2-[1-(2-thiophen-3-ylacetyl)pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCS(=O)(=O)N1CCc2c(nc(C3CCCN3C(=O)Cc3ccsc3)[nH]c2=O)C1
InChIInChI=1S/C18H22N4O4S2/c1-28(25,26)21-7-4-13-14(10-21)19-17(20-18(13)24)15-3-2-6-22(15)16(23)9-12-5-8-27-11-12/h5,8,11,15H,2-4,6-7,9-10H2,1H3,(H,19,20,24)
InChIKeyBKGFQRCVIYJZTN-UHFFFAOYSA-N
MW422.53 g/mol
LogP1.06
Rot. Bonds4

About 7-methylsulfonyl-2-[1-(2-thiophen-3-ylacetyl)pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

7-methylsulfonyl-2-[1-(2-thiophen-3-ylacetyl)pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 136796918) has the molecular formula C18H22N4O4S2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 7-methylsulfonyl-2-[1-(2-thiophen-3-ylacetyl)pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-methylsulfonyl-2-[1-(2-thiophen-3-ylacetyl)pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID136796918
Molecular FormulaC18H22N4O4S2
Molecular Weight422.53 g/mol
Exact Mass422.11
IUPAC Name7-methylsulfonyl-2-[1-(2-thiophen-3-ylacetyl)pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCS(=O)(=O)N1CCc2c(nc(C3CCCN3C(=O)Cc3ccsc3)[nH]c2=O)C1
InChIInChI=1S/C18H22N4O4S2/c1-28(25,26)21-7-4-13-14(10-21)19-17(20-18(13)24)15-3-2-6-22(15)16(23)9-12-5-8-27-11-12/h5,8,11,15H,2-4,6-7,9-10H2,1H3,(H,19,20,24)
InChIKeyBKGFQRCVIYJZTN-UHFFFAOYSA-N
XLogP1.06
TPSA103.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7-methylsulfonyl-2-[(2R)-1-(2-phenylacetyl)piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136850752
2-[1-[2-(2-fluorophenyl)acetyl]pyrrolidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136796913
2-[1-[2-(2-methoxyphenyl)acetyl]pyrrolidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136796911
2-[(2R)-1-[2-(3-methylphenyl)acetyl]piperidin-2-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136763194
2-[(2R)-1-[2-(2-fluorophenyl)acetyl]piperidin-2-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136850650
2-[1-(2,2-dimethylpropanoyl)piperidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136796682
2-[(2S)-1-[(1R,6R)-bicyclo[4.1.0]heptane-7-carbonyl]piperidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 137158747
2-[(2R)-1-(1-methylcyclohexanecarbonyl)piperidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136891675
2-[(2S)-1-(2-fluorobenzoyl)piperidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136850757
7-methylsulfonyl-2-[(2R)-1-[(2R)-2-phenylpropanoyl]piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136891653
1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 42473100
7-butanoyl-2-[(2R)-1-(2-phenylacetyl)piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136892307

Frequently Asked Questions

What is the IUPAC name of 7-methylsulfonyl-2-[1-(2-thiophen-3-ylacetyl)pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-methylsulfonyl-2-[1-(2-thiophen-3-ylacetyl)pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 136796918) is 7-methylsulfonyl-2-[1-(2-thiophen-3-ylacetyl)pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-methylsulfonyl-2-[1-(2-thiophen-3-ylacetyl)pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-methylsulfonyl-2-[1-(2-thiophen-3-ylacetyl)pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is CS(=O)(=O)N1CCc2c(nc(C3CCCN3C(=O)Cc3ccsc3)[nH]c2=O)C1.
What is the InChIKey of 7-methylsulfonyl-2-[1-(2-thiophen-3-ylacetyl)pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is BKGFQRCVIYJZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4S2/c1-28(25,26)21-7-4-13-14(10-21)19-17(20-18(13)24)15-3-2-6-22(15)16(23)9-12-5-8-27-11-12/h5,8,11,15H,2-4,6-7,9-10H2,1H3,(H,19,20,24).
What are the key properties of 7-methylsulfonyl-2-[1-(2-thiophen-3-ylacetyl)pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-methylsulfonyl-2-[1-(2-thiophen-3-ylacetyl)pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 422.53 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methylsulfonyl-2-[1-(2-thiophen-3-ylacetyl)pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136796918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).