ethyl 2-[2-(4-chloro-3-sulfamoylphenyl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidine-5-carboxylate

C15H14ClN3O6S2 — CID 59052864

IUPACethyl 2-[2-(4-chloro-3-sulfamoylphenyl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)[nH]c1=O
InChIInChI=1S/C15H14ClN3O6S2/c1-2-25-14(22)9-6-18-15(19-13(9)21)26-7-11(20)8-3-4-10(16)12(5-8)27(17,23)24/h3-6H,2,7H2,1H3,(H2,17,23,24)(H,18,19,21)
InChIKeyDHFHJGJVDFDGKK-UHFFFAOYSA-N
MW431.88 g/mol
LogP1.22
Rot. Bonds7

About ethyl 2-[2-(4-chloro-3-sulfamoylphenyl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidine-5-carboxylate

ethyl 2-[2-(4-chloro-3-sulfamoylphenyl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidine-5-carboxylate (PubChem CID 59052864) has the molecular formula C15H14ClN3O6S2 and a molecular weight of 431.88 g/mol. Its IUPAC name is ethyl 2-[2-(4-chloro-3-sulfamoylphenyl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(4-chloro-3-sulfamoylphenyl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidine-5-carboxylate
PubChem CID59052864
Molecular FormulaC15H14ClN3O6S2
Molecular Weight431.88 g/mol
Exact Mass431.00
IUPAC Nameethyl 2-[2-(4-chloro-3-sulfamoylphenyl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)[nH]c1=O
InChIInChI=1S/C15H14ClN3O6S2/c1-2-25-14(22)9-6-18-15(19-13(9)21)26-7-11(20)8-3-4-10(16)12(5-8)27(17,23)24/h3-6H,2,7H2,1H3,(H2,17,23,24)(H,18,19,21)
InChIKeyDHFHJGJVDFDGKK-UHFFFAOYSA-N
XLogP1.22
TPSA149.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.88
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 2-[2-(4-chloro-3-sulfamoylphenyl)-2-oxoethyl]-1H-imidazole-5-carboxylate
CID 126508949
ethyl 4-chloro-3-sulfamoylbenzoate
CID 15938945
ethyl 1-[2-(4-chloro-3-sulfamoylphenyl)-2-oxoethyl]imidazole-4-carboxylate
CID 126508947
ethyl 3-[2-(4-chloro-3-sulfamoylphenyl)-2-oxoethyl]imidazole-4-carboxylate
CID 126509347
ethyl 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-6-oxo-1H-pyrimidine-5-carboxylate
CID 584648
ethyl 2-[(2,6-dichlorophenyl)methyl]-6-oxo-1H-pyrimidine-5-carboxylate
CID 62022661
2-ethylbutyl 4-chloro-3-sulfamoylbenzoate
CID 114208715
ethyl 5-[2-(4-chloro-3-sulfamoylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16537974
ethyl 2-[1-(3,4-dichlorophenyl)prop-1-en-2-yl]-6-oxo-1H-pyrimidine-5-carboxylate
CID 126817802
ethyl 6-oxo-2-propyl-1H-pyrimidine-5-carboxylate
CID 12901694
propan-2-yl 4-chloro-3-sulfamoylbenzoate
CID 46638407
methyl 4-(4-chloro-3-sulfamoylphenyl)-4-oxobutanoate
CID 23329129

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-chloro-3-sulfamoylphenyl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[2-(4-chloro-3-sulfamoylphenyl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidine-5-carboxylate (CID 59052864) is ethyl 2-[2-(4-chloro-3-sulfamoylphenyl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[2-(4-chloro-3-sulfamoylphenyl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[2-(4-chloro-3-sulfamoylphenyl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidine-5-carboxylate is CCOC(=O)c1cnc(SCC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)[nH]c1=O.
What is the InChIKey of ethyl 2-[2-(4-chloro-3-sulfamoylphenyl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidine-5-carboxylate?
The InChIKey is DHFHJGJVDFDGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O6S2/c1-2-25-14(22)9-6-18-15(19-13(9)21)26-7-11(20)8-3-4-10(16)12(5-8)27(17,23)24/h3-6H,2,7H2,1H3,(H2,17,23,24)(H,18,19,21).
What are the key properties of ethyl 2-[2-(4-chloro-3-sulfamoylphenyl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidine-5-carboxylate?
ethyl 2-[2-(4-chloro-3-sulfamoylphenyl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidine-5-carboxylate has a molecular weight of 431.88 g/mol, XLogP of 1.22, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4-chloro-3-sulfamoylphenyl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 59052864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).