2-(ethylsulfanylmethyl)-5-(thiophene-2-carbonyl)pyrimidine-4-carboxylic acid

C13H12N2O3S2 — CID 82170538

IUPAC2-(ethylsulfanylmethyl)-5-(thiophene-2-carbonyl)pyrimidine-4-carboxylic acid
SMILESCCSCc1ncc(C(=O)c2cccs2)c(C(=O)O)n1
InChIInChI=1S/C13H12N2O3S2/c1-2-19-7-10-14-6-8(11(15-10)13(17)18)12(16)9-4-3-5-20-9/h3-6H,2,7H2,1H3,(H,17,18)
InChIKeyKRQOEIVOMINJLL-UHFFFAOYSA-N
MW308.38 g/mol
LogP2.72
Rot. Bonds6

About 2-(ethylsulfanylmethyl)-5-(thiophene-2-carbonyl)pyrimidine-4-carboxylic acid

2-(ethylsulfanylmethyl)-5-(thiophene-2-carbonyl)pyrimidine-4-carboxylic acid (PubChem CID 82170538) has the molecular formula C13H12N2O3S2 and a molecular weight of 308.38 g/mol. Its IUPAC name is 2-(ethylsulfanylmethyl)-5-(thiophene-2-carbonyl)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(ethylsulfanylmethyl)-5-(thiophene-2-carbonyl)pyrimidine-4-carboxylic acid
PubChem CID82170538
Molecular FormulaC13H12N2O3S2
Molecular Weight308.38 g/mol
Exact Mass308.03
IUPAC Name2-(ethylsulfanylmethyl)-5-(thiophene-2-carbonyl)pyrimidine-4-carboxylic acid
SMILESCCSCc1ncc(C(=O)c2cccs2)c(C(=O)O)n1
InChIInChI=1S/C13H12N2O3S2/c1-2-19-7-10-14-6-8(11(15-10)13(17)18)12(16)9-4-3-5-20-9/h3-6H,2,7H2,1H3,(H,17,18)
InChIKeyKRQOEIVOMINJLL-UHFFFAOYSA-N
XLogP2.72
TPSA80.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-benzoyl-2-(methylsulfanylmethyl)pyrimidine-4-carboxylic acid
CID 82170457
4-(difluoromethyl)-2-(ethylsulfanylmethyl)pyrimidine-5-carboxylic acid
CID 65127864
(3-ethyl-2-pyridinyl)-thiophen-2-ylmethanone
CID 82730250
5-(2,4-dimethylbenzoyl)-2-ethylpyrimidine-4-carboxylic acid
CID 82170476
1-thiophen-2-ylpropan-1-one
CID 26179
4-propyl-2-(thiophen-2-ylmethyl)pyrimidine-5-carboxylic acid
CID 55079363
[3-(thiophene-2-carbonyl)naphthalen-2-yl]-thiophen-2-ylmethanone
CID 5082064
5-(3,4-dimethylbenzoyl)-2-propylpyrimidine-4-carboxylic acid
CID 82170483
isoquinolin-8-yl(thiophen-2-yl)methanone
CID 103133963
(2-methylthiophen-3-yl)-thiophen-2-ylmethanone
CID 102830577
isoquinolin-1-yl(thiophen-2-yl)methanone
CID 4738060
thiophene-2-carboxylic acid;dihydrochloride
CID 142681507

Frequently Asked Questions

What is the IUPAC name of 2-(ethylsulfanylmethyl)-5-(thiophene-2-carbonyl)pyrimidine-4-carboxylic acid?
The IUPAC name of 2-(ethylsulfanylmethyl)-5-(thiophene-2-carbonyl)pyrimidine-4-carboxylic acid (CID 82170538) is 2-(ethylsulfanylmethyl)-5-(thiophene-2-carbonyl)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-(ethylsulfanylmethyl)-5-(thiophene-2-carbonyl)pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-(ethylsulfanylmethyl)-5-(thiophene-2-carbonyl)pyrimidine-4-carboxylic acid is CCSCc1ncc(C(=O)c2cccs2)c(C(=O)O)n1.
What is the InChIKey of 2-(ethylsulfanylmethyl)-5-(thiophene-2-carbonyl)pyrimidine-4-carboxylic acid?
The InChIKey is KRQOEIVOMINJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3S2/c1-2-19-7-10-14-6-8(11(15-10)13(17)18)12(16)9-4-3-5-20-9/h3-6H,2,7H2,1H3,(H,17,18).
What are the key properties of 2-(ethylsulfanylmethyl)-5-(thiophene-2-carbonyl)pyrimidine-4-carboxylic acid?
2-(ethylsulfanylmethyl)-5-(thiophene-2-carbonyl)pyrimidine-4-carboxylic acid has a molecular weight of 308.38 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylsulfanylmethyl)-5-(thiophene-2-carbonyl)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 82170538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).