(E)-4-[(3-ethoxycarbonyl-5,6,7,8,9,10-hexahydro-4H-cyclonona[b]thiophen-2-yl)amino]-4-oxobut-2-enoic acid

C18H23NO5S — CID 6151268

IUPAC(E)-4-[(3-ethoxycarbonyl-5,6,7,8,9,10-hexahydro-4H-cyclonona[b]thiophen-2-yl)amino]-4-oxobut-2-enoic acid
SMILESCCOC(=O)c1c(NC(=O)/C=C/C(=O)O)sc2c1CCCCCCC2
InChIInChI=1S/C18H23NO5S/c1-2-24-18(23)16-12-8-6-4-3-5-7-9-13(12)25-17(16)19-14(20)10-11-15(21)22/h10-11H,2-9H2,1H3,(H,19,20)(H,21,22)/b11-10+
InChIKeyABHGPJZXPWCECR-ZHACJKMWSA-N
MW365.45 g/mol
LogP3.55
Rot. Bonds5

About (E)-4-[(3-ethoxycarbonyl-5,6,7,8,9,10-hexahydro-4H-cyclonona[b]thiophen-2-yl)amino]-4-oxobut-2-enoic acid

(E)-4-[(3-ethoxycarbonyl-5,6,7,8,9,10-hexahydro-4H-cyclonona[b]thiophen-2-yl)amino]-4-oxobut-2-enoic acid (PubChem CID 6151268) has the molecular formula C18H23NO5S and a molecular weight of 365.45 g/mol. Its IUPAC name is (E)-4-[(3-ethoxycarbonyl-5,6,7,8,9,10-hexahydro-4H-cyclonona[b]thiophen-2-yl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(3-ethoxycarbonyl-5,6,7,8,9,10-hexahydro-4H-cyclonona[b]thiophen-2-yl)amino]-4-oxobut-2-enoic acid
PubChem CID6151268
Molecular FormulaC18H23NO5S
Molecular Weight365.45 g/mol
Exact Mass365.13
IUPAC Name(E)-4-[(3-ethoxycarbonyl-5,6,7,8,9,10-hexahydro-4H-cyclonona[b]thiophen-2-yl)amino]-4-oxobut-2-enoic acid
SMILESCCOC(=O)c1c(NC(=O)/C=C/C(=O)O)sc2c1CCCCCCC2
InChIInChI=1S/C18H23NO5S/c1-2-24-18(23)16-12-8-6-4-3-5-7-9-13(12)25-17(16)19-14(20)10-11-15(21)22/h10-11H,2-9H2,1H3,(H,19,20)(H,21,22)/b11-10+
InChIKeyABHGPJZXPWCECR-ZHACJKMWSA-N
XLogP3.55
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-4-[(3-ethoxycarbonyl-5,6,7,8,9,10-hexahydro-4H-cyclonona[b]thiophen-2-yl)amino]-4-oxobut-2-enoic acid with MolForge

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Related Compounds

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
(E)-4-oxo-4-[(3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]but-2-enoic acid
CID 903698
(E)-4-[(6-acetyl-3-ethoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-4-oxobut-2-enoic acid
CID 7172603
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-(methoxycarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 720189
4-[(3-ethoxycarbonyl-4-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobut-2-enoic acid
CID 3836150
ethyl 2-[(2-chloroacetyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 4216825
ethyl 2-[[(Z)-3-(2-chlorophenyl)prop-2-enoyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 93030345
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-(hydrazinecarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 700601
ethyl 2-(ethoxycarbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 648579
ethyl 2-(methylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3076846

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(3-ethoxycarbonyl-5,6,7,8,9,10-hexahydro-4H-cyclonona[b]thiophen-2-yl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of (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) is (E)-4-[(3-ethoxycarbonyl-5,6,7,8,9,10-hexahydro-4H-cyclonona[b]thiophen-2-yl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[(3-ethoxycarbonyl-5,6,7,8,9,10-hexahydro-4H-cyclonona[b]thiophen-2-yl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[(3-ethoxycarbonyl-5,6,7,8,9,10-hexahydro-4H-cyclonona[b]thiophen-2-yl)amino]-4-oxobut-2-enoic acid is CCOC(=O)c1c(NC(=O)/C=C/C(=O)O)sc2c1CCCCCCC2.
What is the InChIKey of (E)-4-[(3-ethoxycarbonyl-5,6,7,8,9,10-hexahydro-4H-cyclonona[b]thiophen-2-yl)amino]-4-oxobut-2-enoic acid?
The InChIKey is ABHGPJZXPWCECR-ZHACJKMWSA-N. The full InChI is InChI=1S/C18H23NO5S/c1-2-24-18(23)16-12-8-6-4-3-5-7-9-13(12)25-17(16)19-14(20)10-11-15(21)22/h10-11H,2-9H2,1H3,(H,19,20)(H,21,22)/b11-10+.
What are the key properties of (E)-4-[(3-ethoxycarbonyl-5,6,7,8,9,10-hexahydro-4H-cyclonona[b]thiophen-2-yl)amino]-4-oxobut-2-enoic acid?
(E)-4-[(3-ethoxycarbonyl-5,6,7,8,9,10-hexahydro-4H-cyclonona[b]thiophen-2-yl)amino]-4-oxobut-2-enoic acid has a molecular weight of 365.45 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(3-ethoxycarbonyl-5,6,7,8,9,10-hexahydro-4H-cyclonona[b]thiophen-2-yl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 6151268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).