ethyl 2-[2-[1-[(4-fluorophenyl)methyl]indol-3-yl]sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

C30H31FN2O3S2 — CID 4622426

IUPACethyl 2-[2-[1-[(4-fluorophenyl)methyl]indol-3-yl]sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(C)Sc2cn(Cc3ccc(F)cc3)c3ccccc23)sc2c1CCCCC2
InChIInChI=1S/C30H31FN2O3S2/c1-3-36-30(35)27-23-10-5-4-6-12-25(23)38-29(27)32-28(34)19(2)37-26-18-33(24-11-8-7-9-22(24)26)17-20-13-15-21(31)16-14-20/h7-9,11,13-16,18-19H,3-6,10,12,17H2,1-2H3,(H,32,34)
InChIKeyIABJYHGYHNRYSP-UHFFFAOYSA-N
MW550.72 g/mol
LogP7.46
Rot. Bonds8

About ethyl 2-[2-[1-[(4-fluorophenyl)methyl]indol-3-yl]sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

ethyl 2-[2-[1-[(4-fluorophenyl)methyl]indol-3-yl]sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 4622426) has the molecular formula C30H31FN2O3S2 and a molecular weight of 550.72 g/mol. Its IUPAC name is ethyl 2-[2-[1-[(4-fluorophenyl)methyl]indol-3-yl]sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-[1-[(4-fluorophenyl)methyl]indol-3-yl]sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
PubChem CID4622426
Molecular FormulaC30H31FN2O3S2
Molecular Weight550.72 g/mol
Exact Mass550.18
IUPAC Nameethyl 2-[2-[1-[(4-fluorophenyl)methyl]indol-3-yl]sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(C)Sc2cn(Cc3ccc(F)cc3)c3ccccc23)sc2c1CCCCC2
InChIInChI=1S/C30H31FN2O3S2/c1-3-36-30(35)27-23-10-5-4-6-12-25(23)38-29(27)32-28(34)19(2)37-26-18-33(24-11-8-7-9-22(24)26)17-20-13-15-21(31)16-14-20/h7-9,11,13-16,18-19H,3-6,10,12,17H2,1-2H3,(H,32,34)
InChIKeyIABJYHGYHNRYSP-UHFFFAOYSA-N
XLogP7.46
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.72
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[2-[1-[(2-chlorophenyl)methyl]indol-3-yl]sulfanylpropanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 5223810
ethyl 2-[[(2S)-2-(4-chlorophenyl)sulfanylpropanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 41072504
ethyl 2-[[(2S)-2-quinazolin-4-ylsulfanylpropanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 41060609
ethyl 2-[2-(4-methylquinolin-2-yl)sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3988348
ethyl 2-[[(2S)-2-(4-chlorophenyl)sulfanylpropanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 7157580
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-[(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
ethyl 2-[2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17271537
ethyl 2-[2-[[4-methyl-5-[[(2-phenylacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 5196592
ethyl 2-(2-quinazolin-4-ylsulfanylpropanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 16832444
ethyl 2-[[(2S)-2-[[4-(4-fluorophenyl)-5-[[(2-phenoxyacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 99657160
ethyl 2-[2-(3-acetamidophenyl)sulfanylpropanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 18908714

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[1-[(4-fluorophenyl)methyl]indol-3-yl]sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[2-[1-[(4-fluorophenyl)methyl]indol-3-yl]sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 4622426) is ethyl 2-[2-[1-[(4-fluorophenyl)methyl]indol-3-yl]sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[2-[1-[(4-fluorophenyl)methyl]indol-3-yl]sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[2-[1-[(4-fluorophenyl)methyl]indol-3-yl]sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(C)Sc2cn(Cc3ccc(F)cc3)c3ccccc23)sc2c1CCCCC2.
What is the InChIKey of ethyl 2-[2-[1-[(4-fluorophenyl)methyl]indol-3-yl]sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The InChIKey is IABJYHGYHNRYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN2O3S2/c1-3-36-30(35)27-23-10-5-4-6-12-25(23)38-29(27)32-28(34)19(2)37-26-18-33(24-11-8-7-9-22(24)26)17-20-13-15-21(31)16-14-20/h7-9,11,13-16,18-19H,3-6,10,12,17H2,1-2H3,(H,32,34).
What are the key properties of ethyl 2-[2-[1-[(4-fluorophenyl)methyl]indol-3-yl]sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
ethyl 2-[2-[1-[(4-fluorophenyl)methyl]indol-3-yl]sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 550.72 g/mol, XLogP of 7.46, 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-[(4-fluorophenyl)methyl]indol-3-yl]sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 4622426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).