methyl 3-[[4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoyl]amino]-5-phenylthiophene-2-carboxylate

C25H26N2O6S2 — CID 16833627

IUPACmethyl 3-[[4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoyl]amino]-5-phenylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)c1ccc(S(=O)(=O)N(C)CC2CCCO2)cc1
InChIInChI=1S/C25H26N2O6S2/c1-27(16-19-9-6-14-33-19)35(30,31)20-12-10-18(11-13-20)24(28)26-21-15-22(17-7-4-3-5-8-17)34-23(21)25(29)32-2/h3-5,7-8,10-13,15,19H,6,9,14,16H2,1-2H3,(H,26,28)
InChIKeyHOGKWQUGNRVJPQ-UHFFFAOYSA-N
MW514.63 g/mol
LogP4.25
Rot. Bonds8

About methyl 3-[[4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoyl]amino]-5-phenylthiophene-2-carboxylate

methyl 3-[[4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoyl]amino]-5-phenylthiophene-2-carboxylate (PubChem CID 16833627) has the molecular formula C25H26N2O6S2 and a molecular weight of 514.63 g/mol. Its IUPAC name is methyl 3-[[4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoyl]amino]-5-phenylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoyl]amino]-5-phenylthiophene-2-carboxylate
PubChem CID16833627
Molecular FormulaC25H26N2O6S2
Molecular Weight514.63 g/mol
Exact Mass514.12
IUPAC Namemethyl 3-[[4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoyl]amino]-5-phenylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)c1ccc(S(=O)(=O)N(C)CC2CCCO2)cc1
InChIInChI=1S/C25H26N2O6S2/c1-27(16-19-9-6-14-33-19)35(30,31)20-12-10-18(11-13-20)24(28)26-21-15-22(17-7-4-3-5-8-17)34-23(21)25(29)32-2/h3-5,7-8,10-13,15,19H,6,9,14,16H2,1-2H3,(H,26,28)
InChIKeyHOGKWQUGNRVJPQ-UHFFFAOYSA-N
XLogP4.25
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.63
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-[[4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoyl]amino]-1-benzothiophene-2-carboxylate
CID 16833634
N-[2-methoxy-4-[3-methoxy-4-[[4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoyl]amino]phenyl]phenyl]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide
CID 43947187
4-[methyl-[[(2R)-oxolan-2-yl]methyl]sulfamoyl]-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 41139913
4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 18560848
methyl 3-[(4-methylsulfonylbenzoyl)amino]-5-phenylthiophene-2-carboxylate
CID 7565786
N-(2,5-dimethylphenyl)-4-[methyl-[[(2R)-oxolan-2-yl]methyl]sulfamoyl]benzamide
CID 7202655
ethyl 4-cyano-3-methyl-5-[[4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoyl]amino]thiophene-2-carboxylate
CID 43981369
4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]benzamide
CID 18560849
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide
CID 18560940
N-(1-benzothiophen-5-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide
CID 18560873
N-(6-chloro-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide
CID 43937109
4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)benzamide
CID 43937113

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoyl]amino]-5-phenylthiophene-2-carboxylate?
The IUPAC name of methyl 3-[[4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoyl]amino]-5-phenylthiophene-2-carboxylate (CID 16833627) is methyl 3-[[4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoyl]amino]-5-phenylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoyl]amino]-5-phenylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoyl]amino]-5-phenylthiophene-2-carboxylate is COC(=O)c1sc(-c2ccccc2)cc1NC(=O)c1ccc(S(=O)(=O)N(C)CC2CCCO2)cc1.
What is the InChIKey of methyl 3-[[4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoyl]amino]-5-phenylthiophene-2-carboxylate?
The InChIKey is HOGKWQUGNRVJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O6S2/c1-27(16-19-9-6-14-33-19)35(30,31)20-12-10-18(11-13-20)24(28)26-21-15-22(17-7-4-3-5-8-17)34-23(21)25(29)32-2/h3-5,7-8,10-13,15,19H,6,9,14,16H2,1-2H3,(H,26,28).
What are the key properties of methyl 3-[[4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoyl]amino]-5-phenylthiophene-2-carboxylate?
methyl 3-[[4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoyl]amino]-5-phenylthiophene-2-carboxylate has a molecular weight of 514.63 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoyl]amino]-5-phenylthiophene-2-carboxylate is sourced from PubChem (CID 16833627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).