2-(5-chlorothiophen-2-yl)-N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]quinoline-4-carboxamide

C25H19ClN4O4S2 — CID 4063037

IUPAC2-(5-chlorothiophen-2-yl)-N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]quinoline-4-carboxamide
SMILESCc1noc(NS(=O)(=O)c2ccc(NC(=O)c3cc(-c4ccc(Cl)s4)nc4ccccc34)cc2)c1C
InChIInChI=1S/C25H19ClN4O4S2/c1-14-15(2)29-34-25(14)30-36(32,33)17-9-7-16(8-10-17)27-24(31)19-13-21(22-11-12-23(26)35-22)28-20-6-4-3-5-18(19)20/h3-13,30H,1-2H3,(H,27,31)
InChIKeyBTYWEIOIGOQBSH-UHFFFAOYSA-N
MW539.04 g/mol
LogP6.27
Rot. Bonds6

About 2-(5-chlorothiophen-2-yl)-N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]quinoline-4-carboxamide

2-(5-chlorothiophen-2-yl)-N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]quinoline-4-carboxamide (PubChem CID 4063037) has the molecular formula C25H19ClN4O4S2 and a molecular weight of 539.04 g/mol. Its IUPAC name is 2-(5-chlorothiophen-2-yl)-N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name2-(5-chlorothiophen-2-yl)-N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]quinoline-4-carboxamide
PubChem CID4063037
Molecular FormulaC25H19ClN4O4S2
Molecular Weight539.04 g/mol
Exact Mass538.05
IUPAC Name2-(5-chlorothiophen-2-yl)-N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]quinoline-4-carboxamide
SMILESCc1noc(NS(=O)(=O)c2ccc(NC(=O)c3cc(-c4ccc(Cl)s4)nc4ccccc34)cc2)c1C
InChIInChI=1S/C25H19ClN4O4S2/c1-14-15(2)29-34-25(14)30-36(32,33)17-9-7-16(8-10-17)27-24(31)19-13-21(22-11-12-23(26)35-22)28-20-6-4-3-5-18(19)20/h3-13,30H,1-2H3,(H,27,31)
InChIKeyBTYWEIOIGOQBSH-UHFFFAOYSA-N
XLogP6.27
TPSA114.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.04
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chlorothiophen-2-yl)-N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]quinoline-4-carboxamide?
The IUPAC name of 2-(5-chlorothiophen-2-yl)-N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]quinoline-4-carboxamide (CID 4063037) is 2-(5-chlorothiophen-2-yl)-N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]quinoline-4-carboxamide.
What is the SMILES notation for 2-(5-chlorothiophen-2-yl)-N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]quinoline-4-carboxamide?
The canonical SMILES for 2-(5-chlorothiophen-2-yl)-N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]quinoline-4-carboxamide is Cc1noc(NS(=O)(=O)c2ccc(NC(=O)c3cc(-c4ccc(Cl)s4)nc4ccccc34)cc2)c1C.
What is the InChIKey of 2-(5-chlorothiophen-2-yl)-N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]quinoline-4-carboxamide?
The InChIKey is BTYWEIOIGOQBSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN4O4S2/c1-14-15(2)29-34-25(14)30-36(32,33)17-9-7-16(8-10-17)27-24(31)19-13-21(22-11-12-23(26)35-22)28-20-6-4-3-5-18(19)20/h3-13,30H,1-2H3,(H,27,31).
What are the key properties of 2-(5-chlorothiophen-2-yl)-N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]quinoline-4-carboxamide?
2-(5-chlorothiophen-2-yl)-N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]quinoline-4-carboxamide has a molecular weight of 539.04 g/mol, XLogP of 6.27, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chlorothiophen-2-yl)-N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]quinoline-4-carboxamide is sourced from PubChem (CID 4063037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).