ethyl 2-[[(Z)-3-(2-chlorophenyl)prop-2-enoyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate

C22H24ClNO3S — CID 93030345

IUPACethyl 2-[[(Z)-3-(2-chlorophenyl)prop-2-enoyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)/C=C\c2ccccc2Cl)sc2c1CCCCCC2
InChIInChI=1S/C22H24ClNO3S/c1-2-27-22(26)20-16-10-5-3-4-6-12-18(16)28-21(20)24-19(25)14-13-15-9-7-8-11-17(15)23/h7-9,11,13-14H,2-6,10,12H2,1H3,(H,24,25)/b14-13-
InChIKeyKNEUEEUACNKIHI-YPKPFQOOSA-N
MW417.96 g/mol
LogP5.89
Rot. Bonds5

About ethyl 2-[[(Z)-3-(2-chlorophenyl)prop-2-enoyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate

ethyl 2-[[(Z)-3-(2-chlorophenyl)prop-2-enoyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate (PubChem CID 93030345) has the molecular formula C22H24ClNO3S and a molecular weight of 417.96 g/mol. Its IUPAC name is ethyl 2-[[(Z)-3-(2-chlorophenyl)prop-2-enoyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(Z)-3-(2-chlorophenyl)prop-2-enoyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
PubChem CID93030345
Molecular FormulaC22H24ClNO3S
Molecular Weight417.96 g/mol
Exact Mass417.12
IUPAC Nameethyl 2-[[(Z)-3-(2-chlorophenyl)prop-2-enoyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)/C=C\c2ccccc2Cl)sc2c1CCCCCC2
InChIInChI=1S/C22H24ClNO3S/c1-2-27-22(26)20-16-10-5-3-4-6-12-18(16)28-21(20)24-19(25)14-13-15-9-7-8-11-17(15)23/h7-9,11,13-14H,2-6,10,12H2,1H3,(H,24,25)/b14-13-
InChIKeyKNEUEEUACNKIHI-YPKPFQOOSA-N
XLogP5.89
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.96
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[3-(2-chlorophenyl)prop-2-enoylamino]-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate
CID 4157338
ethyl 2-[3-(2-chlorophenyl)prop-2-enoylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4508704
2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 1001248
ethyl 2-[[(E)-4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobut-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2132772
ethyl 2-[3-(4-chlorophenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4198194
ethyl 2-[[2-[(2E)-2-[(2-chlorophenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 6878483
2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2131008
ethyl 2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 5056225
ethyl 2-[[2-[[5-[[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126370652
(E)-4-[(3-ethoxycarbonyl-5,6,7,8,9,10-hexahydro-4H-cyclonona[b]thiophen-2-yl)amino]-4-oxobut-2-enoic acid
CID 6151268
2-[3-(2-chlorophenyl)prop-2-enoylamino]-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3333169
ethyl 2-[[2-[[5-[[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126365834

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(Z)-3-(2-chlorophenyl)prop-2-enoyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[(Z)-3-(2-chlorophenyl)prop-2-enoyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate (CID 93030345) is ethyl 2-[[(Z)-3-(2-chlorophenyl)prop-2-enoyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[(Z)-3-(2-chlorophenyl)prop-2-enoyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[(Z)-3-(2-chlorophenyl)prop-2-enoyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)/C=C\c2ccccc2Cl)sc2c1CCCCCC2.
What is the InChIKey of ethyl 2-[[(Z)-3-(2-chlorophenyl)prop-2-enoyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
The InChIKey is KNEUEEUACNKIHI-YPKPFQOOSA-N. The full InChI is InChI=1S/C22H24ClNO3S/c1-2-27-22(26)20-16-10-5-3-4-6-12-18(16)28-21(20)24-19(25)14-13-15-9-7-8-11-17(15)23/h7-9,11,13-14H,2-6,10,12H2,1H3,(H,24,25)/b14-13-.
What are the key properties of ethyl 2-[[(Z)-3-(2-chlorophenyl)prop-2-enoyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
ethyl 2-[[(Z)-3-(2-chlorophenyl)prop-2-enoyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate has a molecular weight of 417.96 g/mol, XLogP of 5.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(Z)-3-(2-chlorophenyl)prop-2-enoyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate is sourced from PubChem (CID 93030345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).