methyl 2-[[3-(dimethylsulfamoyl)-4-methoxybenzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

C21H26N2O6S2 — CID 55377161

IUPACmethyl 2-[[3-(dimethylsulfamoyl)-4-methoxybenzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccc(OC)c(S(=O)(=O)N(C)C)c2)sc2c1CCCCC2
InChIInChI=1S/C21H26N2O6S2/c1-23(2)31(26,27)17-12-13(10-11-15(17)28-3)19(24)22-20-18(21(25)29-4)14-8-6-5-7-9-16(14)30-20/h10-12H,5-9H2,1-4H3,(H,22,24)
InChIKeyJPMXPUFLLMDPOL-UHFFFAOYSA-N
MW466.58 g/mol
LogP3.31
Rot. Bonds6

About methyl 2-[[3-(dimethylsulfamoyl)-4-methoxybenzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

methyl 2-[[3-(dimethylsulfamoyl)-4-methoxybenzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 55377161) has the molecular formula C21H26N2O6S2 and a molecular weight of 466.58 g/mol. Its IUPAC name is methyl 2-[[3-(dimethylsulfamoyl)-4-methoxybenzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[3-(dimethylsulfamoyl)-4-methoxybenzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
PubChem CID55377161
Molecular FormulaC21H26N2O6S2
Molecular Weight466.58 g/mol
Exact Mass466.12
IUPAC Namemethyl 2-[[3-(dimethylsulfamoyl)-4-methoxybenzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccc(OC)c(S(=O)(=O)N(C)C)c2)sc2c1CCCCC2
InChIInChI=1S/C21H26N2O6S2/c1-23(2)31(26,27)17-12-13(10-11-15(17)28-3)19(24)22-20-18(21(25)29-4)14-8-6-5-7-9-16(14)30-20/h10-12H,5-9H2,1-4H3,(H,22,24)
InChIKeyJPMXPUFLLMDPOL-UHFFFAOYSA-N
XLogP3.31
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[3-(dimethylsulfamoyl)-4-methoxybenzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[[4-chloro-3-[methoxy(methyl)sulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 55538571
methyl 2-[[4-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3374203
methyl 2-[(4-methoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 2179603
2-[(4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 55334254
methyl 2-[(5-chloro-2-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1282917
methyl 2-[[4-(diethylsulfamoyl)benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 23884284
2-[(3,4-dimethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1048845
methyl 2-[(3-methylsulfonylbenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 7565673
methyl 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2971151
methyl 2-[[3-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4161537
methyl 2-[(4-cyanobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4172978
methyl 2-[[4-[benzenesulfonyl(methyl)amino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1312653

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(dimethylsulfamoyl)-4-methoxybenzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[3-(dimethylsulfamoyl)-4-methoxybenzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 55377161) is methyl 2-[[3-(dimethylsulfamoyl)-4-methoxybenzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[3-(dimethylsulfamoyl)-4-methoxybenzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[3-(dimethylsulfamoyl)-4-methoxybenzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2ccc(OC)c(S(=O)(=O)N(C)C)c2)sc2c1CCCCC2.
What is the InChIKey of methyl 2-[[3-(dimethylsulfamoyl)-4-methoxybenzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The InChIKey is JPMXPUFLLMDPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O6S2/c1-23(2)31(26,27)17-12-13(10-11-15(17)28-3)19(24)22-20-18(21(25)29-4)14-8-6-5-7-9-16(14)30-20/h10-12H,5-9H2,1-4H3,(H,22,24).
What are the key properties of methyl 2-[[3-(dimethylsulfamoyl)-4-methoxybenzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
methyl 2-[[3-(dimethylsulfamoyl)-4-methoxybenzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 466.58 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(dimethylsulfamoyl)-4-methoxybenzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 55377161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).