(2S)-2-[(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)amino]butanoic acid

C12H13N3O4S — CID 39164951

IUPAC(2S)-2-[(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)amino]butanoic acid
SMILESCC[C@H](NC(=O)c1sc2nc[nH]c(=O)c2c1C)C(=O)O
InChIInChI=1S/C12H13N3O4S/c1-3-6(12(18)19)15-10(17)8-5(2)7-9(16)13-4-14-11(7)20-8/h4,6H,3H2,1-2H3,(H,15,17)(H,18,19)(H,13,14,16)/t6-/m0/s1
InChIKeyONOJLEGQSRJSBC-LURJTMIESA-N
MW295.32 g/mol
LogP0.89
Rot. Bonds4

About (2S)-2-[(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)amino]butanoic acid

(2S)-2-[(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)amino]butanoic acid (PubChem CID 39164951) has the molecular formula C12H13N3O4S and a molecular weight of 295.32 g/mol. Its IUPAC name is (2S)-2-[(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)amino]butanoic acid
PubChem CID39164951
Molecular FormulaC12H13N3O4S
Molecular Weight295.32 g/mol
Exact Mass295.06
IUPAC Name(2S)-2-[(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)amino]butanoic acid
SMILESCC[C@H](NC(=O)c1sc2nc[nH]c(=O)c2c1C)C(=O)O
InChIInChI=1S/C12H13N3O4S/c1-3-6(12(18)19)15-10(17)8-5(2)7-9(16)13-4-14-11(7)20-8/h4,6H,3H2,1-2H3,(H,15,17)(H,18,19)(H,13,14,16)/t6-/m0/s1
InChIKeyONOJLEGQSRJSBC-LURJTMIESA-N
XLogP0.89
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)amino]butanoic acid?
The IUPAC name of (2S)-2-[(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)amino]butanoic acid (CID 39164951) is (2S)-2-[(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)amino]butanoic acid.
What is the SMILES notation for (2S)-2-[(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)amino]butanoic acid?
The canonical SMILES for (2S)-2-[(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)amino]butanoic acid is CC[C@H](NC(=O)c1sc2nc[nH]c(=O)c2c1C)C(=O)O.
What is the InChIKey of (2S)-2-[(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)amino]butanoic acid?
The InChIKey is ONOJLEGQSRJSBC-LURJTMIESA-N. The full InChI is InChI=1S/C12H13N3O4S/c1-3-6(12(18)19)15-10(17)8-5(2)7-9(16)13-4-14-11(7)20-8/h4,6H,3H2,1-2H3,(H,15,17)(H,18,19)(H,13,14,16)/t6-/m0/s1.
What are the key properties of (2S)-2-[(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)amino]butanoic acid?
(2S)-2-[(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)amino]butanoic acid has a molecular weight of 295.32 g/mol, XLogP of 0.89, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)amino]butanoic acid is sourced from PubChem (CID 39164951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).