4-amino-2-[(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-4-oxobutanoic acid

C17H16N4O3S — CID 82022216

IUPAC4-amino-2-[(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-4-oxobutanoic acid
SMILESCc1sc2ncnc(NC(CC(N)=O)C(=O)O)c2c1-c1ccccc1
InChIInChI=1S/C17H16N4O3S/c1-9-13(10-5-3-2-4-6-10)14-15(19-8-20-16(14)25-9)21-11(17(23)24)7-12(18)22/h2-6,8,11H,7H2,1H3,(H2,18,22)(H,23,24)(H,19,20,21)
InChIKeyHDNDHNDUOIXTAW-UHFFFAOYSA-N
MW356.41 g/mol
LogP2.41
Rot. Bonds6

About 4-amino-2-[(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-4-oxobutanoic acid

4-amino-2-[(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-4-oxobutanoic acid (PubChem CID 82022216) has the molecular formula C17H16N4O3S and a molecular weight of 356.41 g/mol. Its IUPAC name is 4-amino-2-[(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-4-oxobutanoic acid
PubChem CID82022216
Molecular FormulaC17H16N4O3S
Molecular Weight356.41 g/mol
Exact Mass356.09
IUPAC Name4-amino-2-[(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-4-oxobutanoic acid
SMILESCc1sc2ncnc(NC(CC(N)=O)C(=O)O)c2c1-c1ccccc1
InChIInChI=1S/C17H16N4O3S/c1-9-13(10-5-3-2-4-6-10)14-15(19-8-20-16(14)25-9)21-11(17(23)24)7-12(18)22/h2-6,8,11H,7H2,1H3,(H2,18,22)(H,23,24)(H,19,20,21)
InChIKeyHDNDHNDUOIXTAW-UHFFFAOYSA-N
XLogP2.41
TPSA118.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-amino-2-[(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-4-oxobutanoic acid with MolForge

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Related Compounds

2-[(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]hexanoic acid
CID 82022213
2-[[5-(4-chlorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]-3-hydroxypropanoic acid
CID 82022245
(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)hydrazine
CID 735300
(2R)-4-amino-4-oxo-2-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid
CID 28840002
2-[4-[(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]phenyl]acetic acid
CID 21009471
3-[(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]phenol
CID 21009748
propan-2-yl 3-[(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate
CID 21012627
4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)-N-phenylbenzamide
CID 69058453
2-[[6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenol
CID 21011484
(2S)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-2-phenylethanol
CID 46213032
2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanoic acid
CID 2792733
N-(4-methoxyphenyl)-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-amine;hydrochloride
CID 18593654

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-4-oxobutanoic acid (CID 82022216) is 4-amino-2-[(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-4-oxobutanoic acid is Cc1sc2ncnc(NC(CC(N)=O)C(=O)O)c2c1-c1ccccc1.
What is the InChIKey of 4-amino-2-[(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-4-oxobutanoic acid?
The InChIKey is HDNDHNDUOIXTAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3S/c1-9-13(10-5-3-2-4-6-10)14-15(19-8-20-16(14)25-9)21-11(17(23)24)7-12(18)22/h2-6,8,11H,7H2,1H3,(H2,18,22)(H,23,24)(H,19,20,21).
What are the key properties of 4-amino-2-[(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-4-oxobutanoic acid?
4-amino-2-[(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-4-oxobutanoic acid has a molecular weight of 356.41 g/mol, XLogP of 2.41, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 82022216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).