ethyl 2-[[4-[benzyl(propan-2-yl)sulfamoyl]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C27H30N2O5S2 — CID 16833602

IUPACethyl 2-[[4-[benzyl(propan-2-yl)sulfamoyl]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(Cc3ccccc3)C(C)C)cc2)sc2c1CCC2
InChIInChI=1S/C27H30N2O5S2/c1-4-34-27(31)24-22-11-8-12-23(22)35-26(24)28-25(30)20-13-15-21(16-14-20)36(32,33)29(18(2)3)17-19-9-6-5-7-10-19/h5-7,9-10,13-16,18H,4,8,11-12,17H2,1-3H3,(H,28,30)
InChIKeyDNWRHIIXASXSOO-UHFFFAOYSA-N
MW526.68 g/mol
LogP5.27
Rot. Bonds9

About ethyl 2-[[4-[benzyl(propan-2-yl)sulfamoyl]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

ethyl 2-[[4-[benzyl(propan-2-yl)sulfamoyl]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 16833602) has the molecular formula C27H30N2O5S2 and a molecular weight of 526.68 g/mol. Its IUPAC name is ethyl 2-[[4-[benzyl(propan-2-yl)sulfamoyl]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-[benzyl(propan-2-yl)sulfamoyl]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID16833602
Molecular FormulaC27H30N2O5S2
Molecular Weight526.68 g/mol
Exact Mass526.16
IUPAC Nameethyl 2-[[4-[benzyl(propan-2-yl)sulfamoyl]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(Cc3ccccc3)C(C)C)cc2)sc2c1CCC2
InChIInChI=1S/C27H30N2O5S2/c1-4-34-27(31)24-22-11-8-12-23(22)35-26(24)28-25(30)20-13-15-21(16-14-20)36(32,33)29(18(2)3)17-19-9-6-5-7-10-19/h5-7,9-10,13-16,18H,4,8,11-12,17H2,1-3H3,(H,28,30)
InChIKeyDNWRHIIXASXSOO-UHFFFAOYSA-N
XLogP5.27
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.68
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[4-[benzyl(propan-2-yl)sulfamoyl]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[4-[benzyl(propan-2-yl)sulfamoyl]benzoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 16833611
ethyl 2-[[4-[cyclopentyl(methyl)sulfamoyl]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 43947306
ethyl 2-[[4-[cyclopropyl(methyl)sulfamoyl]benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 41363992
ethyl 2-[(4-benzylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4071851
methyl 6-benzyl-2-[[4-[benzyl(propan-2-yl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 43947117
ethyl 2-[[4-(2-phenylethoxy)benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4956341
ethyl 6-benzyl-2-[[4-[benzyl(ethyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 5224997
methyl 2-[[4-(diethylsulfamoyl)benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 23964322
ethyl 6-benzyl-2-[[4-(dimethylsulfamoyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 4099251
ethyl 2-[[2-[benzyl(methyl)amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 8901317
4-[benzyl(propan-2-yl)sulfamoyl]-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)benzamide
CID 43947094
6-benzyl-2-[[4-[benzyl(propan-2-yl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;hydrochloride
CID 121029023

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[benzyl(propan-2-yl)sulfamoyl]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[4-[benzyl(propan-2-yl)sulfamoyl]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 16833602) is ethyl 2-[[4-[benzyl(propan-2-yl)sulfamoyl]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[4-[benzyl(propan-2-yl)sulfamoyl]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[4-[benzyl(propan-2-yl)sulfamoyl]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(Cc3ccccc3)C(C)C)cc2)sc2c1CCC2.
What is the InChIKey of ethyl 2-[[4-[benzyl(propan-2-yl)sulfamoyl]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is DNWRHIIXASXSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O5S2/c1-4-34-27(31)24-22-11-8-12-23(22)35-26(24)28-25(30)20-13-15-21(16-14-20)36(32,33)29(18(2)3)17-19-9-6-5-7-10-19/h5-7,9-10,13-16,18H,4,8,11-12,17H2,1-3H3,(H,28,30).
What are the key properties of ethyl 2-[[4-[benzyl(propan-2-yl)sulfamoyl]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
ethyl 2-[[4-[benzyl(propan-2-yl)sulfamoyl]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 526.68 g/mol, XLogP of 5.27, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[benzyl(propan-2-yl)sulfamoyl]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 16833602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).