(3S,4S)-4-methyl-1-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]pyrrolidine-3-carboxylic acid

C15H17N3O4S — CID 120952626

IUPAC(3S,4S)-4-methyl-1-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]pyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(C(=O)CCn2cnc3sccc3c2=O)C[C@H]1C(=O)O
InChIInChI=1S/C15H17N3O4S/c1-9-6-18(7-11(9)15(21)22)12(19)2-4-17-8-16-13-10(14(17)20)3-5-23-13/h3,5,8-9,11H,2,4,6-7H2,1H3,(H,21,22)/t9-,11-/m1/s1
InChIKeyKIFYGPSKCSZWRM-MWLCHTKSSA-N
MW335.39 g/mol
LogP1.03
Rot. Bonds4

About (3S,4S)-4-methyl-1-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]pyrrolidine-3-carboxylic acid

(3S,4S)-4-methyl-1-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]pyrrolidine-3-carboxylic acid (PubChem CID 120952626) has the molecular formula C15H17N3O4S and a molecular weight of 335.39 g/mol. Its IUPAC name is (3S,4S)-4-methyl-1-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-methyl-1-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]pyrrolidine-3-carboxylic acid
PubChem CID120952626
Molecular FormulaC15H17N3O4S
Molecular Weight335.39 g/mol
Exact Mass335.09
IUPAC Name(3S,4S)-4-methyl-1-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]pyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(C(=O)CCn2cnc3sccc3c2=O)C[C@H]1C(=O)O
InChIInChI=1S/C15H17N3O4S/c1-9-6-18(7-11(9)15(21)22)12(19)2-4-17-8-16-13-10(14(17)20)3-5-23-13/h3,5,8-9,11H,2,4,6-7H2,1H3,(H,21,22)/t9-,11-/m1/s1
InChIKeyKIFYGPSKCSZWRM-MWLCHTKSSA-N
XLogP1.03
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-methyl-1-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]piperidine-3-carboxylic acid
CID 122119008
3-(3-oxo-3-piperazin-1-ylpropyl)thieno[2,3-d]pyrimidin-4-one
CID 62047764
3-[3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propyl]thieno[2,3-d]pyrimidin-4-one
CID 56811674
3-[3-oxo-3-(4-phenylpiperidin-1-yl)propyl]thieno[2,3-d]pyrimidin-4-one
CID 39581221
3-[3-[4-(cyclopentanecarbonyl)piperazin-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one
CID 36514515
methyl 1-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]piperidine-4-carboxylate
CID 51328494
1-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]piperidine-3-carboxamide
CID 51075685
3-[3-[4-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one;hydrochloride
CID 119546689
3-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one
CID 55486391
3-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one
CID 38601896
3-[3-(2-ethylpiperidin-1-yl)-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one
CID 47017268
N-methyl-N-(2-methylcyclohexyl)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 134020391

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-methyl-1-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-methyl-1-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]pyrrolidine-3-carboxylic acid (CID 120952626) is (3S,4S)-4-methyl-1-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-methyl-1-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-methyl-1-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]pyrrolidine-3-carboxylic acid is C[C@@H]1CN(C(=O)CCn2cnc3sccc3c2=O)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-4-methyl-1-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is KIFYGPSKCSZWRM-MWLCHTKSSA-N. The full InChI is InChI=1S/C15H17N3O4S/c1-9-6-18(7-11(9)15(21)22)12(19)2-4-17-8-16-13-10(14(17)20)3-5-23-13/h3,5,8-9,11H,2,4,6-7H2,1H3,(H,21,22)/t9-,11-/m1/s1.
What are the key properties of (3S,4S)-4-methyl-1-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]pyrrolidine-3-carboxylic acid?
(3S,4S)-4-methyl-1-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 335.39 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-methyl-1-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120952626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).