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

C29H28FN3O4S2 — CID 4080024

IUPACethyl 2-[[2-[1-[2-[(2-fluorobenzoyl)amino]ethyl]indol-3-yl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2cn(CCNC(=O)c3ccccc3F)c3ccccc23)sc2c1CCC2
InChIInChI=1S/C29H28FN3O4S2/c1-2-37-29(36)26-20-10-7-13-23(20)39-28(26)32-25(34)17-38-24-16-33(22-12-6-4-9-19(22)24)15-14-31-27(35)18-8-3-5-11-21(18)30/h3-6,8-9,11-12,16H,2,7,10,13-15,17H2,1H3,(H,31,35)(H,32,34)
InChIKeyDTIKRJFBNRIILP-UHFFFAOYSA-N
MW565.69 g/mol
LogP5.67
Rot. Bonds10

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

ethyl 2-[[2-[1-[2-[(2-fluorobenzoyl)amino]ethyl]indol-3-yl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 4080024) has the molecular formula C29H28FN3O4S2 and a molecular weight of 565.69 g/mol. Its IUPAC name is ethyl 2-[[2-[1-[2-[(2-fluorobenzoyl)amino]ethyl]indol-3-yl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[1-[2-[(2-fluorobenzoyl)amino]ethyl]indol-3-yl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID4080024
Molecular FormulaC29H28FN3O4S2
Molecular Weight565.69 g/mol
Exact Mass565.15
IUPAC Nameethyl 2-[[2-[1-[2-[(2-fluorobenzoyl)amino]ethyl]indol-3-yl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2cn(CCNC(=O)c3ccccc3F)c3ccccc23)sc2c1CCC2
InChIInChI=1S/C29H28FN3O4S2/c1-2-37-29(36)26-20-10-7-13-23(20)39-28(26)32-25(34)17-38-24-16-33(22-12-6-4-9-19(22)24)15-14-31-27(35)18-8-3-5-11-21(18)30/h3-6,8-9,11-12,16H,2,7,10,13-15,17H2,1H3,(H,31,35)(H,32,34)
InChIKeyDTIKRJFBNRIILP-UHFFFAOYSA-N
XLogP5.67
TPSA89.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.69
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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-[(4-ethoxybenzoyl)amino]ethyl]indol-3-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4686723
ethyl 2-[[2-[1-[2-[[3-(trifluoromethyl)benzoyl]amino]ethyl]indol-3-yl]sulfanylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3561055
ethyl 2-[[2-(2-fluorobenzoyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2511287
2-fluoro-N-[2-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
CID 4228532
N-[2-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-fluorobenzamide
CID 4557497
ethyl 2-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3414682
ethyl 2-[(2-methylsulfanylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 7065773
ethyl 2-(naphthalene-1-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1049875
ethyl 2-[(2,6-difluorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3353627
ethyl 2-[[2-[(2-methyl-1H-indol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2153532
ethyl 2-[2-[1-[(4-fluorophenyl)methyl]indol-3-yl]sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4622426

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[1-[2-[(2-fluorobenzoyl)amino]ethyl]indol-3-yl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[1-[2-[(2-fluorobenzoyl)amino]ethyl]indol-3-yl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 4080024) is ethyl 2-[[2-[1-[2-[(2-fluorobenzoyl)amino]ethyl]indol-3-yl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[1-[2-[(2-fluorobenzoyl)amino]ethyl]indol-3-yl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[1-[2-[(2-fluorobenzoyl)amino]ethyl]indol-3-yl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2cn(CCNC(=O)c3ccccc3F)c3ccccc23)sc2c1CCC2.
What is the InChIKey of ethyl 2-[[2-[1-[2-[(2-fluorobenzoyl)amino]ethyl]indol-3-yl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is DTIKRJFBNRIILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN3O4S2/c1-2-37-29(36)26-20-10-7-13-23(20)39-28(26)32-25(34)17-38-24-16-33(22-12-6-4-9-19(22)24)15-14-31-27(35)18-8-3-5-11-21(18)30/h3-6,8-9,11-12,16H,2,7,10,13-15,17H2,1H3,(H,31,35)(H,32,34).
What are the key properties of ethyl 2-[[2-[1-[2-[(2-fluorobenzoyl)amino]ethyl]indol-3-yl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
ethyl 2-[[2-[1-[2-[(2-fluorobenzoyl)amino]ethyl]indol-3-yl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 565.69 g/mol, XLogP of 5.67, 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-fluorobenzoyl)amino]ethyl]indol-3-yl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 4080024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).