2-[2-[(1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carbonyl)amino]phenyl]acetic acid

C20H20N4O3S — CID 119353221

IUPAC2-[2-[(1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carbonyl)amino]phenyl]acetic acid
SMILESO=C(O)Cc1ccccc1NC(=O)C1CCCN(c2ncnc3sccc23)C1
InChIInChI=1S/C20H20N4O3S/c25-17(26)10-13-4-1-2-6-16(13)23-19(27)14-5-3-8-24(11-14)18-15-7-9-28-20(15)22-12-21-18/h1-2,4,6-7,9,12,14H,3,5,8,10-11H2,(H,23,27)(H,25,26)
InChIKeyFNGDXXBRQPPUEL-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.17
Rot. Bonds5

About 2-[2-[(1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carbonyl)amino]phenyl]acetic acid

2-[2-[(1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carbonyl)amino]phenyl]acetic acid (PubChem CID 119353221) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is 2-[2-[(1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carbonyl)amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carbonyl)amino]phenyl]acetic acid
PubChem CID119353221
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Name2-[2-[(1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carbonyl)amino]phenyl]acetic acid
SMILESO=C(O)Cc1ccccc1NC(=O)C1CCCN(c2ncnc3sccc23)C1
InChIInChI=1S/C20H20N4O3S/c25-17(26)10-13-4-1-2-6-16(13)23-19(27)14-5-3-8-24(11-14)18-15-7-9-28-20(15)22-12-21-18/h1-2,4,6-7,9,12,14H,3,5,8,10-11H2,(H,23,27)(H,25,26)
InChIKeyFNGDXXBRQPPUEL-UHFFFAOYSA-N
XLogP3.17
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[2-[(1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carbonyl)amino]phenyl]acetic acid with MolForge

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Related Compounds

4-[(1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carbonyl)amino]butanoic acid
CID 119352886
N-(4-aminophenyl)-1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carboxamide
CID 167778225
N-(6-amino-3-pyridinyl)-1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carboxamide;hydrochloride
CID 119516362
N-(3-aminobutyl)-1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carboxamide;hydrochloride
CID 119499104
(3S)-N-[(5R)-5-methyl-4,5-dihydro-1,2-oxazol-3-yl]-1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carboxamide
CID 124882523
1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-3-carboxylic acid
CID 63030992
(2R)-3-methyl-2-[(1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carbonyl)amino]butanoic acid
CID 119369272
[3-(methylaminomethyl)pyrrolidin-1-yl]-(1-thieno[2,3-d]pyrimidin-4-ylpiperidin-3-yl)methanone;hydrochloride
CID 119541949
N-(1-amino-2-cyclopropylpropan-2-yl)-1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carboxamide
CID 119575525
N-(1-aminohexan-2-yl)-1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carboxamide;hydrochloride
CID 119668283
1-thieno[2,3-d]pyrimidin-4-ylpiperidin-3-ol
CID 18074911
(3R)-1-thieno[2,3-d]pyrimidin-4-ylpiperidin-3-ol
CID 9283193

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carbonyl)amino]phenyl]acetic acid?
The IUPAC name of 2-[2-[(1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carbonyl)amino]phenyl]acetic acid (CID 119353221) is 2-[2-[(1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carbonyl)amino]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[(1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carbonyl)amino]phenyl]acetic acid?
The canonical SMILES for 2-[2-[(1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carbonyl)amino]phenyl]acetic acid is O=C(O)Cc1ccccc1NC(=O)C1CCCN(c2ncnc3sccc23)C1.
What is the InChIKey of 2-[2-[(1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carbonyl)amino]phenyl]acetic acid?
The InChIKey is FNGDXXBRQPPUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c25-17(26)10-13-4-1-2-6-16(13)23-19(27)14-5-3-8-24(11-14)18-15-7-9-28-20(15)22-12-21-18/h1-2,4,6-7,9,12,14H,3,5,8,10-11H2,(H,23,27)(H,25,26).
What are the key properties of 2-[2-[(1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carbonyl)amino]phenyl]acetic acid?
2-[2-[(1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carbonyl)amino]phenyl]acetic acid has a molecular weight of 396.47 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carbonyl)amino]phenyl]acetic acid is sourced from PubChem (CID 119353221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).