2-[4-[(3-chloro-2-methylphenyl)sulfonylcarbamoylamino]thiophen-3-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid

C17H13ClN4O7S2 — CID 135434720

IUPAC2-[4-[(3-chloro-2-methylphenyl)sulfonylcarbamoylamino]thiophen-3-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
SMILESCc1c(Cl)cccc1S(=O)(=O)NC(=O)Nc1cscc1-c1nc(C(=O)O)c(O)c(=O)[nH]1
InChIInChI=1S/C17H13ClN4O7S2/c1-7-9(18)3-2-4-11(7)31(28,29)22-17(27)19-10-6-30-5-8(10)14-20-12(16(25)26)13(23)15(24)21-14/h2-6,23H,1H3,(H,25,26)(H2,19,22,27)(H,20,21,24)
InChIKeyRFSGBMKOXSFEJB-UHFFFAOYSA-N
MW484.90 g/mol
LogP2.37
Rot. Bonds5

About 2-[4-[(3-chloro-2-methylphenyl)sulfonylcarbamoylamino]thiophen-3-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid

2-[4-[(3-chloro-2-methylphenyl)sulfonylcarbamoylamino]thiophen-3-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid (PubChem CID 135434720) has the molecular formula C17H13ClN4O7S2 and a molecular weight of 484.90 g/mol. Its IUPAC name is 2-[4-[(3-chloro-2-methylphenyl)sulfonylcarbamoylamino]thiophen-3-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-[(3-chloro-2-methylphenyl)sulfonylcarbamoylamino]thiophen-3-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
PubChem CID135434720
Molecular FormulaC17H13ClN4O7S2
Molecular Weight484.90 g/mol
Exact Mass483.99
IUPAC Name2-[4-[(3-chloro-2-methylphenyl)sulfonylcarbamoylamino]thiophen-3-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
SMILESCc1c(Cl)cccc1S(=O)(=O)NC(=O)Nc1cscc1-c1nc(C(=O)O)c(O)c(=O)[nH]1
InChIInChI=1S/C17H13ClN4O7S2/c1-7-9(18)3-2-4-11(7)31(28,29)22-17(27)19-10-6-30-5-8(10)14-20-12(16(25)26)13(23)15(24)21-14/h2-6,23H,1H3,(H,25,26)(H2,19,22,27)(H,20,21,24)
InChIKeyRFSGBMKOXSFEJB-UHFFFAOYSA-N
XLogP2.37
TPSA178.55 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.90
LogP ≤ 52.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

5-hydroxy-2-[4-(naphthalen-1-ylsulfonylcarbamoylamino)thiophen-3-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 135434719
methyl 2-[4-[(2-chlorophenyl)sulfonylcarbamoylamino]thiophen-3-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate
CID 135434757
2-[3-[(2-chlorophenyl)sulfonylcarbamoylamino]thiophen-2-yl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxylic acid
CID 68883146
2-[2-[(2-chlorophenyl)methylsulfamoylamino]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 135434212
5-hydroxy-2-[2-[(4-methylphenyl)sulfonylamino]phenyl]-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 135434247
5-hydroxy-6-oxo-2-[2-(phenylcarbamoylamino)phenyl]-1H-pyrimidine-4-carboxylic acid
CID 135434234
2-[2-[(4-bromophenyl)sulfonylamino]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 135434224
3-chloro-N-[4-(5-chlorothiophen-2-yl)thiophen-3-yl]-2-methylbenzenesulfonamide
CID 10237732
2-[3-[(2-chlorophenyl)methylcarbamoylamino]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 135434290
1-(2-chlorophenyl)-3-(2-chlorophenyl)sulfonylurea
CID 744684
5-hydroxy-6-oxo-2-[3-[(2-phenylphenyl)carbamoylamino]phenyl]-1H-pyrimidine-4-carboxylic acid
CID 135434305
2-(2-chlorophenyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 28868511

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-chloro-2-methylphenyl)sulfonylcarbamoylamino]thiophen-3-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid?
The IUPAC name of 2-[4-[(3-chloro-2-methylphenyl)sulfonylcarbamoylamino]thiophen-3-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid (CID 135434720) is 2-[4-[(3-chloro-2-methylphenyl)sulfonylcarbamoylamino]thiophen-3-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[4-[(3-chloro-2-methylphenyl)sulfonylcarbamoylamino]thiophen-3-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[4-[(3-chloro-2-methylphenyl)sulfonylcarbamoylamino]thiophen-3-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid is Cc1c(Cl)cccc1S(=O)(=O)NC(=O)Nc1cscc1-c1nc(C(=O)O)c(O)c(=O)[nH]1.
What is the InChIKey of 2-[4-[(3-chloro-2-methylphenyl)sulfonylcarbamoylamino]thiophen-3-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid?
The InChIKey is RFSGBMKOXSFEJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4O7S2/c1-7-9(18)3-2-4-11(7)31(28,29)22-17(27)19-10-6-30-5-8(10)14-20-12(16(25)26)13(23)15(24)21-14/h2-6,23H,1H3,(H,25,26)(H2,19,22,27)(H,20,21,24).
What are the key properties of 2-[4-[(3-chloro-2-methylphenyl)sulfonylcarbamoylamino]thiophen-3-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid?
2-[4-[(3-chloro-2-methylphenyl)sulfonylcarbamoylamino]thiophen-3-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid has a molecular weight of 484.90 g/mol, XLogP of 2.37, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-chloro-2-methylphenyl)sulfonylcarbamoylamino]thiophen-3-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid is sourced from PubChem (CID 135434720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).