ethyl 2-[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C21H24N2O5S2 — CID 5295581

IUPACethyl 2-[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)sc2c1CCCC2
InChIInChI=1S/C21H24N2O5S2/c1-3-28-21(25)18-15-6-4-5-7-17(15)29-20(18)22-19(24)14-8-9-16-13(12-14)10-11-23(16)30(2,26)27/h8-9,12H,3-7,10-11H2,1-2H3,(H,22,24)
InChIKeyZSBMXTOFYKXVOT-UHFFFAOYSA-N
MW448.57 g/mol
LogP3.38
Rot. Bonds5

About ethyl 2-[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 5295581) has the molecular formula C21H24N2O5S2 and a molecular weight of 448.57 g/mol. Its IUPAC name is ethyl 2-[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID5295581
Molecular FormulaC21H24N2O5S2
Molecular Weight448.57 g/mol
Exact Mass448.11
IUPAC Nameethyl 2-[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)sc2c1CCCC2
InChIInChI=1S/C21H24N2O5S2/c1-3-28-21(25)18-15-6-4-5-7-17(15)29-20(18)22-19(24)14-8-9-16-13(12-14)10-11-23(16)30(2,26)27/h8-9,12H,3-7,10-11H2,1-2H3,(H,22,24)
InChIKeyZSBMXTOFYKXVOT-UHFFFAOYSA-N
XLogP3.38
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[(3,4-dimethylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 708969
ethyl 2-[(3,4-difluorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2384138
ethyl 2-[(3-methylsulfonylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 7267100
ethyl 2-[(4-tert-butylbenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4152330
ethyl 2-[(4-benzylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4071851
ethyl 2-[(3-phenoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2352160
ethyl 2-[[4-[cyclopropyl(methyl)sulfamoyl]benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 41363992
ethyl 2-[[3-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]-2,4,6-trimethylbenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4307959
ethyl 2-[(4-ethylsulfanylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7579207
propyl 2-[(3,4-dimethylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4230214
ethyl 2-[[4-chloro-3-[(2-methylphenyl)sulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126415584
ethyl 2-[[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23742056

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 5295581) is ethyl 2-[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is ZSBMXTOFYKXVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S2/c1-3-28-21(25)18-15-6-4-5-7-17(15)29-20(18)22-19(24)14-8-9-16-13(12-14)10-11-23(16)30(2,26)27/h8-9,12H,3-7,10-11H2,1-2H3,(H,22,24).
What are the key properties of ethyl 2-[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 448.57 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 5295581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).