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

C14H15N3O4S — CID 119256435

IUPAC3-methyl-1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)Cn2cnc3sccc3c2=O)C1
InChIInChI=1S/C14H15N3O4S/c1-14(13(20)21)3-4-16(7-14)10(18)6-17-8-15-11-9(12(17)19)2-5-22-11/h2,5,8H,3-4,6-7H2,1H3,(H,20,21)
InChIKeyFQWMQQXBXNFCRB-UHFFFAOYSA-N
MW321.36 g/mol
LogP0.78
Rot. Bonds3

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

3-methyl-1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]pyrrolidine-3-carboxylic acid (PubChem CID 119256435) has the molecular formula C14H15N3O4S and a molecular weight of 321.36 g/mol. Its IUPAC name is 3-methyl-1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]pyrrolidine-3-carboxylic acid
PubChem CID119256435
Molecular FormulaC14H15N3O4S
Molecular Weight321.36 g/mol
Exact Mass321.08
IUPAC Name3-methyl-1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)Cn2cnc3sccc3c2=O)C1
InChIInChI=1S/C14H15N3O4S/c1-14(13(20)21)3-4-16(7-14)10(18)6-17-8-15-11-9(12(17)19)2-5-22-11/h2,5,8H,3-4,6-7H2,1H3,(H,20,21)
InChIKeyFQWMQQXBXNFCRB-UHFFFAOYSA-N
XLogP0.78
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-methyl-1-[2-(4-oxoquinazolin-3-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 119257047
1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]-4-phenylpiperidine-4-carboxylic acid
CID 119136795
3-[2-oxo-2-[(6R)-2,2,6-trimethylmorpholin-4-yl]ethyl]thieno[2,3-d]pyrimidin-4-one
CID 95586221
3-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
CID 55131726
3-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
CID 27687434
(2S)-1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 61136713
3-[2-oxo-2-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethyl]thieno[2,3-d]pyrimidin-4-one
CID 136533510
3-[2-oxo-2-[3-(1,3-thiazol-2-yloxy)azetidin-1-yl]ethyl]thieno[2,3-d]pyrimidin-4-one
CID 138023552
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-(3-oxo-3-piperazin-1-ylpropyl)thieno[2,3-d]pyrimidin-4-one
CID 62047764
N-[(1-hydroxycyclobutyl)methyl]-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 115668775

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]pyrrolidine-3-carboxylic acid (CID 119256435) is 3-methyl-1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]pyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)Cn2cnc3sccc3c2=O)C1.
What is the InChIKey of 3-methyl-1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]pyrrolidine-3-carboxylic acid?
The InChIKey is FQWMQQXBXNFCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4S/c1-14(13(20)21)3-4-16(7-14)10(18)6-17-8-15-11-9(12(17)19)2-5-22-11/h2,5,8H,3-4,6-7H2,1H3,(H,20,21).
What are the key properties of 3-methyl-1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]pyrrolidine-3-carboxylic acid?
3-methyl-1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]pyrrolidine-3-carboxylic acid has a molecular weight of 321.36 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119256435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).