3-[(2-cyanophenyl)methyl]-2-(3-hydroxypiperidin-1-yl)-4-oxothieno[3,2-d]pyrimidine-6-carboxylic acid

C20H18N4O4S — CID 123752519

IUPAC3-[(2-cyanophenyl)methyl]-2-(3-hydroxypiperidin-1-yl)-4-oxothieno[3,2-d]pyrimidine-6-carboxylic acid
SMILESN#Cc1ccccc1Cn1c(N2CCCC(O)C2)nc2cc(C(=O)O)sc2c1=O
InChIInChI=1S/C20H18N4O4S/c21-9-12-4-1-2-5-13(12)10-24-18(26)17-15(8-16(29-17)19(27)28)22-20(24)23-7-3-6-14(25)11-23/h1-2,4-5,8,14,25H,3,6-7,10-11H2,(H,27,28)
InChIKeyFAZSBWISXFMVBI-UHFFFAOYSA-N
MW410.46 g/mol
LogP2.04
Rot. Bonds4

About 3-[(2-cyanophenyl)methyl]-2-(3-hydroxypiperidin-1-yl)-4-oxothieno[3,2-d]pyrimidine-6-carboxylic acid

3-[(2-cyanophenyl)methyl]-2-(3-hydroxypiperidin-1-yl)-4-oxothieno[3,2-d]pyrimidine-6-carboxylic acid (PubChem CID 123752519) has the molecular formula C20H18N4O4S and a molecular weight of 410.46 g/mol. Its IUPAC name is 3-[(2-cyanophenyl)methyl]-2-(3-hydroxypiperidin-1-yl)-4-oxothieno[3,2-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name3-[(2-cyanophenyl)methyl]-2-(3-hydroxypiperidin-1-yl)-4-oxothieno[3,2-d]pyrimidine-6-carboxylic acid
PubChem CID123752519
Molecular FormulaC20H18N4O4S
Molecular Weight410.46 g/mol
Exact Mass410.10
IUPAC Name3-[(2-cyanophenyl)methyl]-2-(3-hydroxypiperidin-1-yl)-4-oxothieno[3,2-d]pyrimidine-6-carboxylic acid
SMILESN#Cc1ccccc1Cn1c(N2CCCC(O)C2)nc2cc(C(=O)O)sc2c1=O
InChIInChI=1S/C20H18N4O4S/c21-9-12-4-1-2-5-13(12)10-24-18(26)17-15(8-16(29-17)19(27)28)22-20(24)23-7-3-6-14(25)11-23/h1-2,4-5,8,14,25H,3,6-7,10-11H2,(H,27,28)
InChIKeyFAZSBWISXFMVBI-UHFFFAOYSA-N
XLogP2.04
TPSA119.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-cyanophenyl)methyl]-2-(3-hydroxypiperidin-1-yl)-4-oxothieno[3,2-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 3-[(2-cyanophenyl)methyl]-2-(3-hydroxypiperidin-1-yl)-4-oxothieno[3,2-d]pyrimidine-6-carboxylic acid (CID 123752519) is 3-[(2-cyanophenyl)methyl]-2-(3-hydroxypiperidin-1-yl)-4-oxothieno[3,2-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 3-[(2-cyanophenyl)methyl]-2-(3-hydroxypiperidin-1-yl)-4-oxothieno[3,2-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 3-[(2-cyanophenyl)methyl]-2-(3-hydroxypiperidin-1-yl)-4-oxothieno[3,2-d]pyrimidine-6-carboxylic acid is N#Cc1ccccc1Cn1c(N2CCCC(O)C2)nc2cc(C(=O)O)sc2c1=O.
What is the InChIKey of 3-[(2-cyanophenyl)methyl]-2-(3-hydroxypiperidin-1-yl)-4-oxothieno[3,2-d]pyrimidine-6-carboxylic acid?
The InChIKey is FAZSBWISXFMVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O4S/c21-9-12-4-1-2-5-13(12)10-24-18(26)17-15(8-16(29-17)19(27)28)22-20(24)23-7-3-6-14(25)11-23/h1-2,4-5,8,14,25H,3,6-7,10-11H2,(H,27,28).
What are the key properties of 3-[(2-cyanophenyl)methyl]-2-(3-hydroxypiperidin-1-yl)-4-oxothieno[3,2-d]pyrimidine-6-carboxylic acid?
3-[(2-cyanophenyl)methyl]-2-(3-hydroxypiperidin-1-yl)-4-oxothieno[3,2-d]pyrimidine-6-carboxylic acid has a molecular weight of 410.46 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-cyanophenyl)methyl]-2-(3-hydroxypiperidin-1-yl)-4-oxothieno[3,2-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 123752519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).