methyl 2-[[5-(tert-butylsulfamoyl)furan-2-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

C20H26N2O6S2 — CID 55763107

IUPACmethyl 2-[[5-(tert-butylsulfamoyl)furan-2-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)NC(C)(C)C)o2)sc2c1CCCCC2
InChIInChI=1S/C20H26N2O6S2/c1-20(2,3)22-30(25,26)15-11-10-13(28-15)17(23)21-18-16(19(24)27-4)12-8-6-5-7-9-14(12)29-18/h10-11,22H,5-9H2,1-4H3,(H,21,23)
InChIKeyAJUIYEXXJSPEJS-UHFFFAOYSA-N
MW454.57 g/mol
LogP3.73
Rot. Bonds5

About methyl 2-[[5-(tert-butylsulfamoyl)furan-2-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

methyl 2-[[5-(tert-butylsulfamoyl)furan-2-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 55763107) has the molecular formula C20H26N2O6S2 and a molecular weight of 454.57 g/mol. Its IUPAC name is methyl 2-[[5-(tert-butylsulfamoyl)furan-2-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[5-(tert-butylsulfamoyl)furan-2-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
PubChem CID55763107
Molecular FormulaC20H26N2O6S2
Molecular Weight454.57 g/mol
Exact Mass454.12
IUPAC Namemethyl 2-[[5-(tert-butylsulfamoyl)furan-2-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)NC(C)(C)C)o2)sc2c1CCCCC2
InChIInChI=1S/C20H26N2O6S2/c1-20(2,3)22-30(25,26)15-11-10-13(28-15)17(23)21-18-16(19(24)27-4)12-8-6-5-7-9-14(12)29-18/h10-11,22H,5-9H2,1-4H3,(H,21,23)
InChIKeyAJUIYEXXJSPEJS-UHFFFAOYSA-N
XLogP3.73
TPSA114.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

methyl 2-[(5-piperidin-1-ylsulfonylfuran-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 55632929
methyl 2-[(5-chlorofuran-2-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 103601770
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-(furan-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 969300
methyl 2-[(5-methyl-4-pyrrolidin-1-ylsulfonylfuran-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 55759533
propan-2-yl 2-[(5-bromofuran-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3111267
methyl 2-[(4-methoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 2179603
methyl 2-[(2,2,2-trichloroacetyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 4165077
methyl 2-[(2-chloro-5-methylsulfonylbenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 55697891
methyl 2-[(3-methylsulfonylbenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 7565673
methyl 2-[(2,5-dichlorophenyl)sulfonylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19579229
methyl 2-(pyridine-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19224257

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(tert-butylsulfamoyl)furan-2-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[5-(tert-butylsulfamoyl)furan-2-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 55763107) is methyl 2-[[5-(tert-butylsulfamoyl)furan-2-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[5-(tert-butylsulfamoyl)furan-2-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[5-(tert-butylsulfamoyl)furan-2-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)NC(C)(C)C)o2)sc2c1CCCCC2.
What is the InChIKey of methyl 2-[[5-(tert-butylsulfamoyl)furan-2-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The InChIKey is AJUIYEXXJSPEJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O6S2/c1-20(2,3)22-30(25,26)15-11-10-13(28-15)17(23)21-18-16(19(24)27-4)12-8-6-5-7-9-14(12)29-18/h10-11,22H,5-9H2,1-4H3,(H,21,23).
What are the key properties of methyl 2-[[5-(tert-butylsulfamoyl)furan-2-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
methyl 2-[[5-(tert-butylsulfamoyl)furan-2-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 454.57 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(tert-butylsulfamoyl)furan-2-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 55763107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).