ethyl 2-[2-[3-(furan-2-carbonylamino)phenyl]sulfanylpropanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate

C27H30N2O5S2 — CID 18910298

IUPACethyl 2-[2-[3-(furan-2-carbonylamino)phenyl]sulfanylpropanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(C)Sc2cccc(NC(=O)c3ccco3)c2)sc2c1CCCCCC2
InChIInChI=1S/C27H30N2O5S2/c1-3-33-27(32)23-20-12-6-4-5-7-14-22(20)36-26(23)29-24(30)17(2)35-19-11-8-10-18(16-19)28-25(31)21-13-9-15-34-21/h8-11,13,15-17H,3-7,12,14H2,1-2H3,(H,28,31)(H,29,30)
InChIKeyZXHVCCWEACNXFG-UHFFFAOYSA-N
MW526.68 g/mol
LogP6.55
Rot. Bonds8

About ethyl 2-[2-[3-(furan-2-carbonylamino)phenyl]sulfanylpropanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate

ethyl 2-[2-[3-(furan-2-carbonylamino)phenyl]sulfanylpropanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate (PubChem CID 18910298) has the molecular formula C27H30N2O5S2 and a molecular weight of 526.68 g/mol. Its IUPAC name is ethyl 2-[2-[3-(furan-2-carbonylamino)phenyl]sulfanylpropanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-[3-(furan-2-carbonylamino)phenyl]sulfanylpropanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
PubChem CID18910298
Molecular FormulaC27H30N2O5S2
Molecular Weight526.68 g/mol
Exact Mass526.16
IUPAC Nameethyl 2-[2-[3-(furan-2-carbonylamino)phenyl]sulfanylpropanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(C)Sc2cccc(NC(=O)c3ccco3)c2)sc2c1CCCCCC2
InChIInChI=1S/C27H30N2O5S2/c1-3-33-27(32)23-20-12-6-4-5-7-14-22(20)36-26(23)29-24(30)17(2)35-19-11-8-10-18(16-19)28-25(31)21-13-9-15-34-21/h8-11,13,15-17H,3-7,12,14H2,1-2H3,(H,28,31)(H,29,30)
InChIKeyZXHVCCWEACNXFG-UHFFFAOYSA-N
XLogP6.55
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.68
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[2-[3-(furan-2-carbonylamino)phenyl]sulfanylpropanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[2-(3-acetamidophenyl)sulfanylpropanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 18908714
ethyl 2-[2-[3-(naphthalene-2-carbonylamino)phenyl]sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 18912012
2-[[3-[1-[(3-ethoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18897566
ethyl 2-[2-[3-(furan-2-carbonylamino)phenyl]sulfanylpropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18910300
ethyl 2-[2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 18909372
ethyl 2-[2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19317409
methyl 2-[2-[3-[(3-methylbenzoyl)amino]phenyl]sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 18911351
ethyl 2-[2-[3-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 18911946
ethyl 2-[[(2R)-2-[[5-[(furan-2-carbonylamino)methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 98229788
ethyl 2-[[(2S)-2-[[5-[(furan-2-carbonylamino)methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 98229789
methyl 2-[2-[3-[(3-chlorobenzoyl)amino]phenyl]sulfanylpropanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 18910429
ethyl 6-acetyl-2-[[2-[3-(furan-2-carbonylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 18910415

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[3-(furan-2-carbonylamino)phenyl]sulfanylpropanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[2-[3-(furan-2-carbonylamino)phenyl]sulfanylpropanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate (CID 18910298) is ethyl 2-[2-[3-(furan-2-carbonylamino)phenyl]sulfanylpropanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[2-[3-(furan-2-carbonylamino)phenyl]sulfanylpropanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[2-[3-(furan-2-carbonylamino)phenyl]sulfanylpropanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(C)Sc2cccc(NC(=O)c3ccco3)c2)sc2c1CCCCCC2.
What is the InChIKey of ethyl 2-[2-[3-(furan-2-carbonylamino)phenyl]sulfanylpropanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
The InChIKey is ZXHVCCWEACNXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O5S2/c1-3-33-27(32)23-20-12-6-4-5-7-14-22(20)36-26(23)29-24(30)17(2)35-19-11-8-10-18(16-19)28-25(31)21-13-9-15-34-21/h8-11,13,15-17H,3-7,12,14H2,1-2H3,(H,28,31)(H,29,30).
What are the key properties of ethyl 2-[2-[3-(furan-2-carbonylamino)phenyl]sulfanylpropanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
ethyl 2-[2-[3-(furan-2-carbonylamino)phenyl]sulfanylpropanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate has a molecular weight of 526.68 g/mol, XLogP of 6.55, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[3-(furan-2-carbonylamino)phenyl]sulfanylpropanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate is sourced from PubChem (CID 18910298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).