3-[(6-carbamoyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-2,2-dimethylpropanoic acid

C13H15N3O4S2 — CID 28897932

IUPAC3-[(6-carbamoyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-2,2-dimethylpropanoic acid
SMILESCc1c(C(N)=O)sc2nc(SCC(C)(C)C(=O)O)[nH]c(=O)c12
InChIInChI=1S/C13H15N3O4S2/c1-5-6-9(18)15-12(21-4-13(2,3)11(19)20)16-10(6)22-7(5)8(14)17/h4H2,1-3H3,(H2,14,17)(H,19,20)(H,15,16,18)
InChIKeyDINUQRXILHLOCH-UHFFFAOYSA-N
MW341.41 g/mol
LogP1.59
Rot. Bonds5

About 3-[(6-carbamoyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-2,2-dimethylpropanoic acid

3-[(6-carbamoyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-2,2-dimethylpropanoic acid (PubChem CID 28897932) has the molecular formula C13H15N3O4S2 and a molecular weight of 341.41 g/mol. Its IUPAC name is 3-[(6-carbamoyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[(6-carbamoyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-2,2-dimethylpropanoic acid
PubChem CID28897932
Molecular FormulaC13H15N3O4S2
Molecular Weight341.41 g/mol
Exact Mass341.05
IUPAC Name3-[(6-carbamoyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-2,2-dimethylpropanoic acid
SMILESCc1c(C(N)=O)sc2nc(SCC(C)(C)C(=O)O)[nH]c(=O)c12
InChIInChI=1S/C13H15N3O4S2/c1-5-6-9(18)15-12(21-4-13(2,3)11(19)20)16-10(6)22-7(5)8(14)17/h4H2,1-3H3,(H2,14,17)(H,19,20)(H,15,16,18)
InChIKeyDINUQRXILHLOCH-UHFFFAOYSA-N
XLogP1.59
TPSA126.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2,2-dimethyl-3-[(6-methyl-4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanoic acid
CID 28897942
2-(3-ethoxy-3-oxopropyl)sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 16637351
5-methyl-4-oxo-2-propan-2-yl-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 28868088
2-(2-bromoethyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 93213436
2-(2-aminoethylsulfanyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 82146468
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N,N-diethylacetamide
CID 698667
2-(1,4-diazepan-1-yl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 93204069
5,6-dimethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 829354
5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 142673136
5-methyl-2-[(4-nitrophenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 28888266
ethyl 2-(1-hydroxyethenyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 143679539
6-acetyl-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 2968709

Frequently Asked Questions

What is the IUPAC name of 3-[(6-carbamoyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[(6-carbamoyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-2,2-dimethylpropanoic acid (CID 28897932) is 3-[(6-carbamoyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[(6-carbamoyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[(6-carbamoyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-2,2-dimethylpropanoic acid is Cc1c(C(N)=O)sc2nc(SCC(C)(C)C(=O)O)[nH]c(=O)c12.
What is the InChIKey of 3-[(6-carbamoyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-2,2-dimethylpropanoic acid?
The InChIKey is DINUQRXILHLOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4S2/c1-5-6-9(18)15-12(21-4-13(2,3)11(19)20)16-10(6)22-7(5)8(14)17/h4H2,1-3H3,(H2,14,17)(H,19,20)(H,15,16,18).
What are the key properties of 3-[(6-carbamoyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-2,2-dimethylpropanoic acid?
3-[(6-carbamoyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-2,2-dimethylpropanoic acid has a molecular weight of 341.41 g/mol, XLogP of 1.59, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-carbamoyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 28897932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).