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

C13H13N3O4S — CID 61136713

IUPAC(2S)-1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)Cn1cnc2sccc2c1=O
InChIInChI=1S/C13H13N3O4S/c17-10(16-4-1-2-9(16)13(19)20)6-15-7-14-11-8(12(15)18)3-5-21-11/h3,5,7,9H,1-2,4,6H2,(H,19,20)/t9-/m0/s1
InChIKeyBEFHPRRCVRMMKX-VIFPVBQESA-N
MW307.33 g/mol
LogP0.53
Rot. Bonds3

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

(2S)-1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 61136713) has the molecular formula C13H13N3O4S and a molecular weight of 307.33 g/mol. Its IUPAC name is (2S)-1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]pyrrolidine-2-carboxylic acid
PubChem CID61136713
Molecular FormulaC13H13N3O4S
Molecular Weight307.33 g/mol
Exact Mass307.06
IUPAC Name(2S)-1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)Cn1cnc2sccc2c1=O
InChIInChI=1S/C13H13N3O4S/c17-10(16-4-1-2-9(16)13(19)20)6-15-7-14-11-8(12(15)18)3-5-21-11/h3,5,7,9H,1-2,4,6H2,(H,19,20)/t9-/m0/s1
InChIKeyBEFHPRRCVRMMKX-VIFPVBQESA-N
XLogP0.53
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
CID 61410944
(4R)-3-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 61145121
3-[2-[2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
CID 132970037
(2S)-1-[2-(6-bromo-4-oxoquinazolin-3-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 119365735
3-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
CID 55131726
3-[2-oxo-2-[2-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethyl]thieno[2,3-d]pyrimidin-4-one
CID 110217553
3-[2-[(2S,5S)-2,5-dimethylmorpholin-4-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
CID 94053975
3-[3-(2-ethylpiperidin-1-yl)-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one
CID 47017268
1-[3-(6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 82033808
N-[(1R,2R)-2-hydroxycyclohexyl]-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 104927943
1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]-4-phenylpiperidine-4-carboxylic acid
CID 119136795
3-methyl-1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 119256435

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]pyrrolidine-2-carboxylic acid (CID 61136713) is (2S)-1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1C(=O)Cn1cnc2sccc2c1=O.
What is the InChIKey of (2S)-1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is BEFHPRRCVRMMKX-VIFPVBQESA-N. The full InChI is InChI=1S/C13H13N3O4S/c17-10(16-4-1-2-9(16)13(19)20)6-15-7-14-11-8(12(15)18)3-5-21-11/h3,5,7,9H,1-2,4,6H2,(H,19,20)/t9-/m0/s1.
What are the key properties of (2S)-1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 307.33 g/mol, XLogP of 0.53, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 61136713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).