2-[2-[4-(tert-butylsulfamoyl)anilino]-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid

C20H22N4O6S3 — CID 2142352

IUPAC2-[2-[4-(tert-butylsulfamoyl)anilino]-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1c(C(=O)O)sc2nc(SCC(=O)Nc3ccc(S(=O)(=O)NC(C)(C)C)cc3)[nH]c(=O)c12
InChIInChI=1S/C20H22N4O6S3/c1-10-14-16(26)22-19(23-17(14)32-15(10)18(27)28)31-9-13(25)21-11-5-7-12(8-6-11)33(29,30)24-20(2,3)4/h5-8,24H,9H2,1-4H3,(H,21,25)(H,27,28)(H,22,23,26)
InChIKeyFTJVAKULDSCYLH-UHFFFAOYSA-N
MW510.62 g/mol
LogP2.80
Rot. Bonds7

About 2-[2-[4-(tert-butylsulfamoyl)anilino]-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid

2-[2-[4-(tert-butylsulfamoyl)anilino]-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 2142352) has the molecular formula C20H22N4O6S3 and a molecular weight of 510.62 g/mol. Its IUPAC name is 2-[2-[4-(tert-butylsulfamoyl)anilino]-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name2-[2-[4-(tert-butylsulfamoyl)anilino]-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID2142352
Molecular FormulaC20H22N4O6S3
Molecular Weight510.62 g/mol
Exact Mass510.07
IUPAC Name2-[2-[4-(tert-butylsulfamoyl)anilino]-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1c(C(=O)O)sc2nc(SCC(=O)Nc3ccc(S(=O)(=O)NC(C)(C)C)cc3)[nH]c(=O)c12
InChIInChI=1S/C20H22N4O6S3/c1-10-14-16(26)22-19(23-17(14)32-15(10)18(27)28)31-9-13(25)21-11-5-7-12(8-6-11)33(29,30)24-20(2,3)4/h5-8,24H,9H2,1-4H3,(H,21,25)(H,27,28)(H,22,23,26)
InChIKeyFTJVAKULDSCYLH-UHFFFAOYSA-N
XLogP2.80
TPSA158.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.62
LogP ≤ 52.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide
CID 4854333
2-[(4-hydroxy-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide
CID 1564749
4-[[4-[[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]phenyl]sulfonylamino]butanoic acid
CID 2148127
2-((2-((4-(N-(3-carboxypropyl)sulfamoyl)phenyl)amino)-2-oxoethyl)thio)-5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 2148131
2-((3-allyl-5,6-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)thio)-N-(4-sulfamoylphenyl)acetamide
CID 1594601
2-((5,6-dimethyl-4-oxo-3-phenyl-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)thio)-N-(4-sulfamoylphenyl)acetamide
CID 1633201
N-(4-(Aminosulfonyl)phenyl)-2-((3-ethyl-5,6-dimethyl-4-oxo-3,4-dihydrothieno(2,3-D)pyrimidin-2-YL)sulfanyl)acetamide
CID 1980034
N-[4-(tert-butylsulfamoyl)phenyl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2144620
5-Methyl-4-oxo-2-((2-oxo-2-((2-(trifluoromethyl)phenyl)amino)ethyl)thio)-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 2141790
5-methyl-4-oxo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2141789
4-[(4-hydroxy-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(4-sulfamoylphenyl)butanamide
CID 1589202
2-(5,6-dimethyl-4-oxo(3-hydrothiopheno[2,3-d]pyrimidin-2-ylthio))-N-(4-{[(2-hy droxyethyl)amino]sulfonyl}phenyl)acetamide
CID 2130747

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(tert-butylsulfamoyl)anilino]-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 2-[2-[4-(tert-butylsulfamoyl)anilino]-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid (CID 2142352) is 2-[2-[4-(tert-butylsulfamoyl)anilino]-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 2-[2-[4-(tert-butylsulfamoyl)anilino]-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 2-[2-[4-(tert-butylsulfamoyl)anilino]-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid is Cc1c(C(=O)O)sc2nc(SCC(=O)Nc3ccc(S(=O)(=O)NC(C)(C)C)cc3)[nH]c(=O)c12.
What is the InChIKey of 2-[2-[4-(tert-butylsulfamoyl)anilino]-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is FTJVAKULDSCYLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O6S3/c1-10-14-16(26)22-19(23-17(14)32-15(10)18(27)28)31-9-13(25)21-11-5-7-12(8-6-11)33(29,30)24-20(2,3)4/h5-8,24H,9H2,1-4H3,(H,21,25)(H,27,28)(H,22,23,26).
What are the key properties of 2-[2-[4-(tert-butylsulfamoyl)anilino]-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
2-[2-[4-(tert-butylsulfamoyl)anilino]-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 510.62 g/mol, XLogP of 2.80, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(tert-butylsulfamoyl)anilino]-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 2142352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).