2-[1-(3-methyl-4-oxo-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl)ethylamino]benzoic acid

C21H24N4O3S — CID 169154724

IUPAC2-[1-(3-methyl-4-oxo-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl)ethylamino]benzoic acid
SMILESCC(Nc1ccccc1C(=O)O)c1csc2c(=O)n(C)c(N3CCCCC3)nc12
InChIInChI=1S/C21H24N4O3S/c1-13(22-16-9-5-4-8-14(16)20(27)28)15-12-29-18-17(15)23-21(24(2)19(18)26)25-10-6-3-7-11-25/h4-5,8-9,12-13,22H,3,6-7,10-11H2,1-2H3,(H,27,28)
InChIKeyUKAFLHGSLSYMNY-UHFFFAOYSA-N
MW412.52 g/mol
LogP3.86
Rot. Bonds5

About 2-[1-(3-methyl-4-oxo-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl)ethylamino]benzoic acid

2-[1-(3-methyl-4-oxo-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl)ethylamino]benzoic acid (PubChem CID 169154724) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is 2-[1-(3-methyl-4-oxo-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl)ethylamino]benzoic acid.

Molecular Properties

Compound Name2-[1-(3-methyl-4-oxo-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl)ethylamino]benzoic acid
PubChem CID169154724
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Name2-[1-(3-methyl-4-oxo-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl)ethylamino]benzoic acid
SMILESCC(Nc1ccccc1C(=O)O)c1csc2c(=O)n(C)c(N3CCCCC3)nc12
InChIInChI=1S/C21H24N4O3S/c1-13(22-16-9-5-4-8-14(16)20(27)28)15-12-29-18-17(15)23-21(24(2)19(18)26)25-10-6-3-7-11-25/h4-5,8-9,12-13,22H,3,6-7,10-11H2,1-2H3,(H,27,28)
InChIKeyUKAFLHGSLSYMNY-UHFFFAOYSA-N
XLogP3.86
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[1-(3-methyl-4-oxo-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl)ethylamino]benzoic acid with MolForge

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Related Compounds

7-(1-hydroxyethyl)-3-methyl-2-piperidin-1-ylthieno[3,2-d]pyrimidin-4-one
CID 169154506
2-[1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 169212672
2-[1-[2-(6-azaspiro[2.5]octan-6-yl)-3,6-dimethyl-4-oxothieno[3,2-d]pyrimidin-7-yl]ethylamino]benzoic acid
CID 176713653
2-[[(1R)-1-(5-fluoro-3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethyl]amino]benzoic acid
CID 170753181
2-[1-[6-bromo-2-(4,4-difluoropiperidin-1-yl)-3-methyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 169212707
2-[[(1S)-1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethyl]amino]benzoic acid
CID 170753200
2-[1-[3,6-dimethyl-2-(4-methylpiperidin-1-yl)-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 170753388
2-[1-(6-chloro-3-methyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethylamino]benzoic acid
CID 170753493
2-[1-[2-(3,3-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 170450467
2-[[(1R)-1-(6-methoxy-3-methyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethyl]amino]benzoic acid
CID 170753384
1-(3-methyl-4-oxo-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl)ethyl methanesulfonate
CID 169155125
2-[1-[3,6-dimethyl-2-(2-oxa-8-azaspiro[3.5]nonan-8-yl)-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 170753923

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-methyl-4-oxo-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl)ethylamino]benzoic acid?
The IUPAC name of 2-[1-(3-methyl-4-oxo-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl)ethylamino]benzoic acid (CID 169154724) is 2-[1-(3-methyl-4-oxo-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl)ethylamino]benzoic acid.
What is the SMILES notation for 2-[1-(3-methyl-4-oxo-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl)ethylamino]benzoic acid?
The canonical SMILES for 2-[1-(3-methyl-4-oxo-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl)ethylamino]benzoic acid is CC(Nc1ccccc1C(=O)O)c1csc2c(=O)n(C)c(N3CCCCC3)nc12.
What is the InChIKey of 2-[1-(3-methyl-4-oxo-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl)ethylamino]benzoic acid?
The InChIKey is UKAFLHGSLSYMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-13(22-16-9-5-4-8-14(16)20(27)28)15-12-29-18-17(15)23-21(24(2)19(18)26)25-10-6-3-7-11-25/h4-5,8-9,12-13,22H,3,6-7,10-11H2,1-2H3,(H,27,28).
What are the key properties of 2-[1-(3-methyl-4-oxo-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl)ethylamino]benzoic acid?
2-[1-(3-methyl-4-oxo-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl)ethylamino]benzoic acid has a molecular weight of 412.52 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methyl-4-oxo-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl)ethylamino]benzoic acid is sourced from PubChem (CID 169154724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).