7-[[3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carbonyl]amino]-6-methyl-1,3-benzodioxole-5-carboxylic acid

C18H14ClN3O8S2 — CID 174365755

IUPAC7-[[3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carbonyl]amino]-6-methyl-1,3-benzodioxole-5-carboxylic acid
SMILESCc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2c(C)c(C(=O)O)cc3c2OCO3)c1Cl
InChIInChI=1S/C18H14ClN3O8S2/c1-7-9(18(24)25)5-10-14(29-6-28-10)13(7)20-16(23)15-11(3-4-31-15)32(26,27)22-17-12(19)8(2)21-30-17/h3-5,22H,6H2,1-2H3,(H,20,23)(H,24,25)
InChIKeyYGTKFOBAMZZYEU-UHFFFAOYSA-N
MW499.91 g/mol
LogP3.49
Rot. Bonds6

About 7-[[3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carbonyl]amino]-6-methyl-1,3-benzodioxole-5-carboxylic acid

7-[[3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carbonyl]amino]-6-methyl-1,3-benzodioxole-5-carboxylic acid (PubChem CID 174365755) has the molecular formula C18H14ClN3O8S2 and a molecular weight of 499.91 g/mol. Its IUPAC name is 7-[[3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carbonyl]amino]-6-methyl-1,3-benzodioxole-5-carboxylic acid.

Molecular Properties

Compound Name7-[[3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carbonyl]amino]-6-methyl-1,3-benzodioxole-5-carboxylic acid
PubChem CID174365755
Molecular FormulaC18H14ClN3O8S2
Molecular Weight499.91 g/mol
Exact Mass498.99
IUPAC Name7-[[3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carbonyl]amino]-6-methyl-1,3-benzodioxole-5-carboxylic acid
SMILESCc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2c(C)c(C(=O)O)cc3c2OCO3)c1Cl
InChIInChI=1S/C18H14ClN3O8S2/c1-7-9(18(24)25)5-10-14(29-6-28-10)13(7)20-16(23)15-11(3-4-31-15)32(26,27)22-17-12(19)8(2)21-30-17/h3-5,22H,6H2,1-2H3,(H,20,23)(H,24,25)
InChIKeyYGTKFOBAMZZYEU-UHFFFAOYSA-N
XLogP3.49
TPSA157.06 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.91
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-[[3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carbonyl]amino]-6-methyl-1,3-benzodioxole-5-carboxylic acid?
The IUPAC name of 7-[[3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carbonyl]amino]-6-methyl-1,3-benzodioxole-5-carboxylic acid (CID 174365755) is 7-[[3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carbonyl]amino]-6-methyl-1,3-benzodioxole-5-carboxylic acid.
What is the SMILES notation for 7-[[3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carbonyl]amino]-6-methyl-1,3-benzodioxole-5-carboxylic acid?
The canonical SMILES for 7-[[3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carbonyl]amino]-6-methyl-1,3-benzodioxole-5-carboxylic acid is Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2c(C)c(C(=O)O)cc3c2OCO3)c1Cl.
What is the InChIKey of 7-[[3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carbonyl]amino]-6-methyl-1,3-benzodioxole-5-carboxylic acid?
The InChIKey is YGTKFOBAMZZYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O8S2/c1-7-9(18(24)25)5-10-14(29-6-28-10)13(7)20-16(23)15-11(3-4-31-15)32(26,27)22-17-12(19)8(2)21-30-17/h3-5,22H,6H2,1-2H3,(H,20,23)(H,24,25).
What are the key properties of 7-[[3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carbonyl]amino]-6-methyl-1,3-benzodioxole-5-carboxylic acid?
7-[[3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carbonyl]amino]-6-methyl-1,3-benzodioxole-5-carboxylic acid has a molecular weight of 499.91 g/mol, XLogP of 3.49, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carbonyl]amino]-6-methyl-1,3-benzodioxole-5-carboxylic acid is sourced from PubChem (CID 174365755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).