5-[(4-oxo-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]thiophene-2-carboxylic acid

C16H19N3O3S — CID 135862660

IUPAC5-[(4-oxo-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]thiophene-2-carboxylic acid
SMILESCCCc1nc2c(c(=O)[nH]1)CN(Cc1ccc(C(=O)O)s1)CC2
InChIInChI=1S/C16H19N3O3S/c1-2-3-14-17-12-6-7-19(9-11(12)15(20)18-14)8-10-4-5-13(23-10)16(21)22/h4-5H,2-3,6-9H2,1H3,(H,21,22)(H,17,18,20)
InChIKeySQNHEBJCJBBXED-UHFFFAOYSA-N
MW333.41 g/mol
LogP2.04
Rot. Bonds5

About 5-[(4-oxo-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]thiophene-2-carboxylic acid

5-[(4-oxo-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]thiophene-2-carboxylic acid (PubChem CID 135862660) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is 5-[(4-oxo-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4-oxo-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]thiophene-2-carboxylic acid
PubChem CID135862660
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Name5-[(4-oxo-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]thiophene-2-carboxylic acid
SMILESCCCc1nc2c(c(=O)[nH]1)CN(Cc1ccc(C(=O)O)s1)CC2
InChIInChI=1S/C16H19N3O3S/c1-2-3-14-17-12-6-7-19(9-11(12)15(20)18-14)8-10-4-5-13(23-10)16(21)22/h4-5H,2-3,6-9H2,1H3,(H,21,22)(H,17,18,20)
InChIKeySQNHEBJCJBBXED-UHFFFAOYSA-N
XLogP2.04
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-[(5-phenylthiophen-2-yl)methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135942890
6-[(5-ethylfuran-2-yl)methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861580
2-propyl-6-(1,3-thiazol-5-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135943688
6-[[5-(2-methoxyphenyl)thiophen-2-yl]methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135946988
6-[[2-(4-chlorophenyl)-1,3-thiazol-5-yl]methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135946448
6-[(5-chlorofuran-2-yl)methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944308
6-[(5-acetylthiophen-2-yl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135942551
6-[(2,4-dihydroxyphenyl)methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916976
6-[(5-phenylfuran-2-yl)methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135943369
2-propyl-6-[(4-pyrrolidin-1-ylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919272
6-[(3-chloro-4-hydroxyphenyl)methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918713
6-[(3-bromo-1-benzothiophen-2-yl)methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135942530

Frequently Asked Questions

What is the IUPAC name of 5-[(4-oxo-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[(4-oxo-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]thiophene-2-carboxylic acid (CID 135862660) is 5-[(4-oxo-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(4-oxo-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[(4-oxo-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]thiophene-2-carboxylic acid is CCCc1nc2c(c(=O)[nH]1)CN(Cc1ccc(C(=O)O)s1)CC2.
What is the InChIKey of 5-[(4-oxo-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]thiophene-2-carboxylic acid?
The InChIKey is SQNHEBJCJBBXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-2-3-14-17-12-6-7-19(9-11(12)15(20)18-14)8-10-4-5-13(23-10)16(21)22/h4-5H,2-3,6-9H2,1H3,(H,21,22)(H,17,18,20).
What are the key properties of 5-[(4-oxo-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]thiophene-2-carboxylic acid?
5-[(4-oxo-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]thiophene-2-carboxylic acid has a molecular weight of 333.41 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-oxo-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 135862660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).