ethyl 2-[[4-[cyclopropyl(methyl)sulfamoyl]benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

C23H28N2O5S2 — CID 41363992

IUPACethyl 2-[[4-[cyclopropyl(methyl)sulfamoyl]benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(C)C3CC3)cc2)sc2c1CCCCC2
InChIInChI=1S/C23H28N2O5S2/c1-3-30-23(27)20-18-7-5-4-6-8-19(18)31-22(20)24-21(26)15-9-13-17(14-10-15)32(28,29)25(2)16-11-12-16/h9-10,13-14,16H,3-8,11-12H2,1-2H3,(H,24,26)
InChIKeyBKWIYMKPRKBBRS-UHFFFAOYSA-N
MW476.62 g/mol
LogP4.23
Rot. Bonds7

About ethyl 2-[[4-[cyclopropyl(methyl)sulfamoyl]benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

ethyl 2-[[4-[cyclopropyl(methyl)sulfamoyl]benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 41363992) has the molecular formula C23H28N2O5S2 and a molecular weight of 476.62 g/mol. Its IUPAC name is ethyl 2-[[4-[cyclopropyl(methyl)sulfamoyl]benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-[cyclopropyl(methyl)sulfamoyl]benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
PubChem CID41363992
Molecular FormulaC23H28N2O5S2
Molecular Weight476.62 g/mol
Exact Mass476.14
IUPAC Nameethyl 2-[[4-[cyclopropyl(methyl)sulfamoyl]benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(C)C3CC3)cc2)sc2c1CCCCC2
InChIInChI=1S/C23H28N2O5S2/c1-3-30-23(27)20-18-7-5-4-6-8-19(18)31-22(20)24-21(26)15-9-13-17(14-10-15)32(28,29)25(2)16-11-12-16/h9-10,13-14,16H,3-8,11-12H2,1-2H3,(H,24,26)
InChIKeyBKWIYMKPRKBBRS-UHFFFAOYSA-N
XLogP4.23
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

ethyl 2-[[4-[cyclopentyl(methyl)sulfamoyl]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 43947306
ethyl N-[2-[[4-[cyclopropyl(methyl)sulfamoyl]benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate
CID 41364304
ethyl 2-[[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 3674547
ethyl 2-[[4-[benzyl(propan-2-yl)sulfamoyl]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 16833602
ethyl 6-benzyl-2-[[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 4607066
ethyl 2-[(4-tert-butylbenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4152330
methyl 2-[[4-(diethylsulfamoyl)benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 23884284
ethyl 2-[[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23742056
ethyl 2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2203001
ethyl 2-[[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-3-(dimethylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 43951839
ethyl 2-[(4-benzylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4071851
methyl 2-[[4-(diethylsulfamoyl)benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 23964322

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[cyclopropyl(methyl)sulfamoyl]benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[4-[cyclopropyl(methyl)sulfamoyl]benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 41363992) is ethyl 2-[[4-[cyclopropyl(methyl)sulfamoyl]benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[4-[cyclopropyl(methyl)sulfamoyl]benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[4-[cyclopropyl(methyl)sulfamoyl]benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(C)C3CC3)cc2)sc2c1CCCCC2.
What is the InChIKey of ethyl 2-[[4-[cyclopropyl(methyl)sulfamoyl]benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The InChIKey is BKWIYMKPRKBBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5S2/c1-3-30-23(27)20-18-7-5-4-6-8-19(18)31-22(20)24-21(26)15-9-13-17(14-10-15)32(28,29)25(2)16-11-12-16/h9-10,13-14,16H,3-8,11-12H2,1-2H3,(H,24,26).
What are the key properties of ethyl 2-[[4-[cyclopropyl(methyl)sulfamoyl]benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
ethyl 2-[[4-[cyclopropyl(methyl)sulfamoyl]benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 476.62 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[cyclopropyl(methyl)sulfamoyl]benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 41363992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).