4-methyl-6-methylsulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)-2-thiophen-2-ylpyrimidine-5-carboxamide

C21H22N4O3S3 — CID 24652638

IUPAC4-methyl-6-methylsulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)-2-thiophen-2-ylpyrimidine-5-carboxamide
SMILESCSc1nc(-c2cccs2)nc(C)c1C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C21H22N4O3S3/c1-14-18(21(29-2)24-19(22-14)17-6-5-13-30-17)20(26)23-15-7-9-16(10-8-15)31(27,28)25-11-3-4-12-25/h5-10,13H,3-4,11-12H2,1-2H3,(H,23,26)
InChIKeyWKOCAZOEBCVGMG-UHFFFAOYSA-N
MW474.63 g/mol
LogP4.27
Rot. Bonds6

About 4-methyl-6-methylsulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)-2-thiophen-2-ylpyrimidine-5-carboxamide

4-methyl-6-methylsulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)-2-thiophen-2-ylpyrimidine-5-carboxamide (PubChem CID 24652638) has the molecular formula C21H22N4O3S3 and a molecular weight of 474.63 g/mol. Its IUPAC name is 4-methyl-6-methylsulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)-2-thiophen-2-ylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-methyl-6-methylsulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)-2-thiophen-2-ylpyrimidine-5-carboxamide
PubChem CID24652638
Molecular FormulaC21H22N4O3S3
Molecular Weight474.63 g/mol
Exact Mass474.09
IUPAC Name4-methyl-6-methylsulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)-2-thiophen-2-ylpyrimidine-5-carboxamide
SMILESCSc1nc(-c2cccs2)nc(C)c1C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C21H22N4O3S3/c1-14-18(21(29-2)24-19(22-14)17-6-5-13-30-17)20(26)23-15-7-9-16(10-8-15)31(27,28)25-11-3-4-12-25/h5-10,13H,3-4,11-12H2,1-2H3,(H,23,26)
InChIKeyWKOCAZOEBCVGMG-UHFFFAOYSA-N
XLogP4.27
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.63
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-pyrrolidin-1-ylsulfonylphenyl)-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
CID 27825760
N-(4-pyrrolidin-1-ylsulfonylphenyl)-2-thiophen-2-ylquinoline-4-carboxamide
CID 2444020
N-[4-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamoyl]phenyl]thiophene-2-carboxamide
CID 17440704
2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 31703372
2,6-difluoro-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 1247061
4-methyl-2-phenyl-N-(4-piperidin-1-ylsulfonylphenyl)pyrimidine-5-carboxamide
CID 112770537
N-(4-piperidin-1-ylsulfonylphenyl)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 134049827
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetamide
CID 24627396
1-propan-2-yl-N-(4-pyrrolidin-1-ylsulfonylphenyl)-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 24580455
4-pyrrolidin-1-ylsulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 26252425
1-N,4-N-bis[4-(azepan-1-ylsulfonyl)phenyl]benzene-1,4-dicarboxamide
CID 5167539
3-(4-methylphenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)thiophene-2-carboxamide
CID 18275492

Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-methylsulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)-2-thiophen-2-ylpyrimidine-5-carboxamide?
The IUPAC name of 4-methyl-6-methylsulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)-2-thiophen-2-ylpyrimidine-5-carboxamide (CID 24652638) is 4-methyl-6-methylsulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)-2-thiophen-2-ylpyrimidine-5-carboxamide.
What is the SMILES notation for 4-methyl-6-methylsulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)-2-thiophen-2-ylpyrimidine-5-carboxamide?
The canonical SMILES for 4-methyl-6-methylsulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)-2-thiophen-2-ylpyrimidine-5-carboxamide is CSc1nc(-c2cccs2)nc(C)c1C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of 4-methyl-6-methylsulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)-2-thiophen-2-ylpyrimidine-5-carboxamide?
The InChIKey is WKOCAZOEBCVGMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S3/c1-14-18(21(29-2)24-19(22-14)17-6-5-13-30-17)20(26)23-15-7-9-16(10-8-15)31(27,28)25-11-3-4-12-25/h5-10,13H,3-4,11-12H2,1-2H3,(H,23,26).
What are the key properties of 4-methyl-6-methylsulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)-2-thiophen-2-ylpyrimidine-5-carboxamide?
4-methyl-6-methylsulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)-2-thiophen-2-ylpyrimidine-5-carboxamide has a molecular weight of 474.63 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-methylsulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)-2-thiophen-2-ylpyrimidine-5-carboxamide is sourced from PubChem (CID 24652638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).