ethyl 2-[2-[1-[2-[(2,6-difluorobenzoyl)amino]ethyl]indol-3-yl]sulfanylpropanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C30H29F2N3O4S2 — CID 3373852

IUPACethyl 2-[2-[1-[2-[(2,6-difluorobenzoyl)amino]ethyl]indol-3-yl]sulfanylpropanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(C)Sc2cn(CCNC(=O)c3c(F)cccc3F)c3ccccc23)sc2c1CCC2
InChIInChI=1S/C30H29F2N3O4S2/c1-3-39-30(38)25-19-9-6-13-23(19)41-29(25)34-27(36)17(2)40-24-16-35(22-12-5-4-8-18(22)24)15-14-33-28(37)26-20(31)10-7-11-21(26)32/h4-5,7-8,10-12,16-17H,3,6,9,13-15H2,1-2H3,(H,33,37)(H,34,36)
InChIKeyQWRYGCUTQMIMNF-UHFFFAOYSA-N
MW597.71 g/mol
LogP6.20
Rot. Bonds10

About ethyl 2-[2-[1-[2-[(2,6-difluorobenzoyl)amino]ethyl]indol-3-yl]sulfanylpropanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

ethyl 2-[2-[1-[2-[(2,6-difluorobenzoyl)amino]ethyl]indol-3-yl]sulfanylpropanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 3373852) has the molecular formula C30H29F2N3O4S2 and a molecular weight of 597.71 g/mol. Its IUPAC name is ethyl 2-[2-[1-[2-[(2,6-difluorobenzoyl)amino]ethyl]indol-3-yl]sulfanylpropanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-[1-[2-[(2,6-difluorobenzoyl)amino]ethyl]indol-3-yl]sulfanylpropanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID3373852
Molecular FormulaC30H29F2N3O4S2
Molecular Weight597.71 g/mol
Exact Mass597.16
IUPAC Nameethyl 2-[2-[1-[2-[(2,6-difluorobenzoyl)amino]ethyl]indol-3-yl]sulfanylpropanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(C)Sc2cn(CCNC(=O)c3c(F)cccc3F)c3ccccc23)sc2c1CCC2
InChIInChI=1S/C30H29F2N3O4S2/c1-3-39-30(38)25-19-9-6-13-23(19)41-29(25)34-27(36)17(2)40-24-16-35(22-12-5-4-8-18(22)24)15-14-33-28(37)26-20(31)10-7-11-21(26)32/h4-5,7-8,10-12,16-17H,3,6,9,13-15H2,1-2H3,(H,33,37)(H,34,36)
InChIKeyQWRYGCUTQMIMNF-UHFFFAOYSA-N
XLogP6.20
TPSA89.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.71
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[2-[1-[2-[(2,6-difluorobenzoyl)amino]ethyl]indol-3-yl]sulfanylpropanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate with MolForge

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Related Compounds

methyl 1-{2-oxo-2-[(2-thienylmethyl)amino]ethyl}-1H-indole-3-carboxylate
CID 952050
ethyl 4-({[3-(thiophen-2-ylcarbonyl)-1H-indol-1-yl]acetyl}amino)benzoate
CID 2203061
ethyl 2-[2-[1-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]indol-3-yl]sulfanylpropanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 3653523
Ethyl 2-[2-(1H-indol-3-ylsulfanyl)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4095436
ethyl 2-(2-((1-ethyl-1H-indol-3-yl)sulfonyl)propanamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
CID 4101871
ethyl 2-(2-((1H-indol-3-yl)thio)acetamido)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4178118
ethyl 2-[2-(1-methylindol-3-yl)sulfanylpropanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4459199
ethyl 2-[2-(1H-indol-3-ylsulfanyl)propanamido]-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate
CID 4693061
Ethyl 2-[[2-[1-[2-[(2-fluorobenzoyl)amino]ethyl]indol-3-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5019563
Ethyl 2-{2-[(1-{2-[(2-methoxyphenyl)formamido]ethyl}-1H-indol-3-YL)sulfanyl]propanamido}-4H,5H,6H-cyclopenta[B]thiophene-3-carboxylate
CID 5111022
methyl 2-(2-{3-[(2-fluorophenyl)methanesulfonyl]-1H-indol-1-yl}acetamido)benzoate
CID 16021313
methyl 2-(2-(1H-indol-7-yl)acetamido)-4-methylthiophene-3-carboxylate
CID 53319945

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[1-[2-[(2,6-difluorobenzoyl)amino]ethyl]indol-3-yl]sulfanylpropanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[2-[1-[2-[(2,6-difluorobenzoyl)amino]ethyl]indol-3-yl]sulfanylpropanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 3373852) is ethyl 2-[2-[1-[2-[(2,6-difluorobenzoyl)amino]ethyl]indol-3-yl]sulfanylpropanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[2-[1-[2-[(2,6-difluorobenzoyl)amino]ethyl]indol-3-yl]sulfanylpropanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[2-[1-[2-[(2,6-difluorobenzoyl)amino]ethyl]indol-3-yl]sulfanylpropanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(C)Sc2cn(CCNC(=O)c3c(F)cccc3F)c3ccccc23)sc2c1CCC2.
What is the InChIKey of ethyl 2-[2-[1-[2-[(2,6-difluorobenzoyl)amino]ethyl]indol-3-yl]sulfanylpropanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is QWRYGCUTQMIMNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F2N3O4S2/c1-3-39-30(38)25-19-9-6-13-23(19)41-29(25)34-27(36)17(2)40-24-16-35(22-12-5-4-8-18(22)24)15-14-33-28(37)26-20(31)10-7-11-21(26)32/h4-5,7-8,10-12,16-17H,3,6,9,13-15H2,1-2H3,(H,33,37)(H,34,36).
What are the key properties of ethyl 2-[2-[1-[2-[(2,6-difluorobenzoyl)amino]ethyl]indol-3-yl]sulfanylpropanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
ethyl 2-[2-[1-[2-[(2,6-difluorobenzoyl)amino]ethyl]indol-3-yl]sulfanylpropanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 597.71 g/mol, XLogP of 6.20, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[1-[2-[(2,6-difluorobenzoyl)amino]ethyl]indol-3-yl]sulfanylpropanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 3373852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).