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

C28H27ClN2O3S2 — CID 5223810

IUPACethyl 2-[2-[1-[(2-chlorophenyl)methyl]indol-3-yl]sulfanylpropanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(C)Sc2cn(Cc3ccccc3Cl)c3ccccc23)sc2c1CCC2
InChIInChI=1S/C28H27ClN2O3S2/c1-3-34-28(33)25-20-11-8-14-23(20)36-27(25)30-26(32)17(2)35-24-16-31(22-13-7-5-10-19(22)24)15-18-9-4-6-12-21(18)29/h4-7,9-10,12-13,16-17H,3,8,11,14-15H2,1-2H3,(H,30,32)
InChIKeyHNPXHFUPMXYLRS-UHFFFAOYSA-N
MW539.12 g/mol
LogP7.19
Rot. Bonds8

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

ethyl 2-[2-[1-[(2-chlorophenyl)methyl]indol-3-yl]sulfanylpropanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 5223810) has the molecular formula C28H27ClN2O3S2 and a molecular weight of 539.12 g/mol. Its IUPAC name is ethyl 2-[2-[1-[(2-chlorophenyl)methyl]indol-3-yl]sulfanylpropanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-[1-[(2-chlorophenyl)methyl]indol-3-yl]sulfanylpropanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID5223810
Molecular FormulaC28H27ClN2O3S2
Molecular Weight539.12 g/mol
Exact Mass538.12
IUPAC Nameethyl 2-[2-[1-[(2-chlorophenyl)methyl]indol-3-yl]sulfanylpropanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(C)Sc2cn(Cc3ccccc3Cl)c3ccccc23)sc2c1CCC2
InChIInChI=1S/C28H27ClN2O3S2/c1-3-34-28(33)25-20-11-8-14-23(20)36-27(25)30-26(32)17(2)35-24-16-31(22-13-7-5-10-19(22)24)15-18-9-4-6-12-21(18)29/h4-7,9-10,12-13,16-17H,3,8,11,14-15H2,1-2H3,(H,30,32)
InChIKeyHNPXHFUPMXYLRS-UHFFFAOYSA-N
XLogP7.19
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.12
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[2-[1-[(4-fluorophenyl)methyl]indol-3-yl]sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4622426
ethyl 2-[[(2S)-2-(4-chlorophenyl)sulfanylpropanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 7157580
ethyl 2-[[(2S)-2-(4-chlorophenyl)sulfanylpropanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 41072504
ethyl 2-(2-quinazolin-4-ylsulfanylpropanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 16832444
ethyl 2-[2-(4-methylquinolin-2-yl)sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3988348
ethyl 2-[[(2S)-2-quinazolin-4-ylsulfanylpropanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 41060609
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
ethyl 2-[2-(4-acetamidophenyl)sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 42970037
ethyl 2-[2-(2,6-dimethylphenoxy)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4958471
ethyl 2-(2-phenoxypropanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2945916
ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2787602
ethyl 2-[2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 53292588

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[1-[(2-chlorophenyl)methyl]indol-3-yl]sulfanylpropanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[2-[1-[(2-chlorophenyl)methyl]indol-3-yl]sulfanylpropanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 5223810) is ethyl 2-[2-[1-[(2-chlorophenyl)methyl]indol-3-yl]sulfanylpropanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[2-[1-[(2-chlorophenyl)methyl]indol-3-yl]sulfanylpropanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[2-[1-[(2-chlorophenyl)methyl]indol-3-yl]sulfanylpropanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(C)Sc2cn(Cc3ccccc3Cl)c3ccccc23)sc2c1CCC2.
What is the InChIKey of ethyl 2-[2-[1-[(2-chlorophenyl)methyl]indol-3-yl]sulfanylpropanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is HNPXHFUPMXYLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN2O3S2/c1-3-34-28(33)25-20-11-8-14-23(20)36-27(25)30-26(32)17(2)35-24-16-31(22-13-7-5-10-19(22)24)15-18-9-4-6-12-21(18)29/h4-7,9-10,12-13,16-17H,3,8,11,14-15H2,1-2H3,(H,30,32).
What are the key properties of ethyl 2-[2-[1-[(2-chlorophenyl)methyl]indol-3-yl]sulfanylpropanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
ethyl 2-[2-[1-[(2-chlorophenyl)methyl]indol-3-yl]sulfanylpropanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 539.12 g/mol, XLogP of 7.19, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[1-[(2-chlorophenyl)methyl]indol-3-yl]sulfanylpropanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 5223810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).