(3R,4S)-1-(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid

C19H17N3O4S — CID 133115618

IUPAC(3R,4S)-1-(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid
SMILESCc1c(C(=O)N2C[C@H](C(=O)O)[C@@H](c3ccccc3)C2)sc2nc[nH]c(=O)c12
InChIInChI=1S/C19H17N3O4S/c1-10-14-16(23)20-9-21-17(14)27-15(10)18(24)22-7-12(13(8-22)19(25)26)11-5-3-2-4-6-11/h2-6,9,12-13H,7-8H2,1H3,(H,25,26)(H,20,21,23)/t12-,13+/m1/s1
InChIKeyYKFXDQBQZSQXQV-OLZOCXBDSA-N
MW383.43 g/mol
LogP2.23
Rot. Bonds3

About (3R,4S)-1-(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid

(3R,4S)-1-(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid (PubChem CID 133115618) has the molecular formula C19H17N3O4S and a molecular weight of 383.43 g/mol. Its IUPAC name is (3R,4S)-1-(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-1-(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid
PubChem CID133115618
Molecular FormulaC19H17N3O4S
Molecular Weight383.43 g/mol
Exact Mass383.09
IUPAC Name(3R,4S)-1-(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid
SMILESCc1c(C(=O)N2C[C@H](C(=O)O)[C@@H](c3ccccc3)C2)sc2nc[nH]c(=O)c12
InChIInChI=1S/C19H17N3O4S/c1-10-14-16(23)20-9-21-17(14)27-15(10)18(24)22-7-12(13(8-22)19(25)26)11-5-3-2-4-6-11/h2-6,9,12-13H,7-8H2,1H3,(H,25,26)(H,20,21,23)/t12-,13+/m1/s1
InChIKeyYKFXDQBQZSQXQV-OLZOCXBDSA-N
XLogP2.23
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-1-(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid (CID 133115618) is (3R,4S)-1-(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-1-(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-1-(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid is Cc1c(C(=O)N2C[C@H](C(=O)O)[C@@H](c3ccccc3)C2)sc2nc[nH]c(=O)c12.
What is the InChIKey of (3R,4S)-1-(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid?
The InChIKey is YKFXDQBQZSQXQV-OLZOCXBDSA-N. The full InChI is InChI=1S/C19H17N3O4S/c1-10-14-16(23)20-9-21-17(14)27-15(10)18(24)22-7-12(13(8-22)19(25)26)11-5-3-2-4-6-11/h2-6,9,12-13H,7-8H2,1H3,(H,25,26)(H,20,21,23)/t12-,13+/m1/s1.
What are the key properties of (3R,4S)-1-(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid?
(3R,4S)-1-(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid has a molecular weight of 383.43 g/mol, XLogP of 2.23, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 133115618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).