[3-cyano-2-[[(5E)-6-methoxy-4-methylideneocta-5,7-dienoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] morpholine-4-carboxylate

C24H29N3O5S — CID 143626478

IUPAC[3-cyano-2-[[(5E)-6-methoxy-4-methylideneocta-5,7-dienoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] morpholine-4-carboxylate
SMILESC=C/C(=C\C(=C)CCC(=O)Nc1sc2c(c1C#N)CCC(OC(=O)N1CCOCC1)C2)OC
InChIInChI=1S/C24H29N3O5S/c1-4-17(30-3)13-16(2)5-8-22(28)26-23-20(15-25)19-7-6-18(14-21(19)33-23)32-24(29)27-9-11-31-12-10-27/h4,13,18H,1-2,5-12,14H2,3H3,(H,26,28)/b17-13+
InChIKeyGVFFGSCIWSWBSA-GHRIWEEISA-N
MW471.58 g/mol
LogP3.94
Rot. Bonds8

About [3-cyano-2-[[(5E)-6-methoxy-4-methylideneocta-5,7-dienoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] morpholine-4-carboxylate

[3-cyano-2-[[(5E)-6-methoxy-4-methylideneocta-5,7-dienoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] morpholine-4-carboxylate (PubChem CID 143626478) has the molecular formula C24H29N3O5S and a molecular weight of 471.58 g/mol. Its IUPAC name is [3-cyano-2-[[(5E)-6-methoxy-4-methylideneocta-5,7-dienoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] morpholine-4-carboxylate.

Molecular Properties

Compound Name[3-cyano-2-[[(5E)-6-methoxy-4-methylideneocta-5,7-dienoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] morpholine-4-carboxylate
PubChem CID143626478
Molecular FormulaC24H29N3O5S
Molecular Weight471.58 g/mol
Exact Mass471.18
IUPAC Name[3-cyano-2-[[(5E)-6-methoxy-4-methylideneocta-5,7-dienoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] morpholine-4-carboxylate
SMILESC=C/C(=C\C(=C)CCC(=O)Nc1sc2c(c1C#N)CCC(OC(=O)N1CCOCC1)C2)OC
InChIInChI=1S/C24H29N3O5S/c1-4-17(30-3)13-16(2)5-8-22(28)26-23-20(15-25)19-7-6-18(14-21(19)33-23)32-24(29)27-9-11-31-12-10-27/h4,13,18H,1-2,5-12,14H2,3H3,(H,26,28)/b17-13+
InChIKeyGVFFGSCIWSWBSA-GHRIWEEISA-N
XLogP3.94
TPSA100.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[3-cyano-2-[[(5E)-6-methoxy-4-methylideneocta-5,7-dienoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-cyclopropylcarbamate
CID 143626309
[3-cyano-2-[[(2E)-4-(ethenyliminomethyl)penta-2,4-dienoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] pyrrolidine-1-carboxylate;molecular hydrogen
CID 143626536
[3-cyano-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] azetidine-1-carboxylate
CID 87212630
[3-cyano-2-[[(E)-3-(furan-3-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 4-hydroxypiperidine-1-carboxylate
CID 87212815
[3-cyano-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] azetidine-1-carboxylate
CID 87212488
[3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl morpholine-4-carboxylate
CID 66943743
[3-cyano-2-[3-(furan-3-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 3-hydroxyazetidine-1-carboxylate
CID 66943888
[3-cyano-2-(3-pyridin-3-ylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl morpholine-4-carboxylate
CID 66942912
[3-cyano-2-[[(E)-3-(furan-3-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] ethyl carbonate
CID 140561848
[3-cyano-2-(3-pyridin-3-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(2-morpholin-4-ylethyl)carbamate
CID 66942258
[3-cyano-2-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 1,2-oxazolidine-2-carboxylate
CID 87212874
[3-cyano-2-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 87212926

Frequently Asked Questions

What is the IUPAC name of [3-cyano-2-[[(5E)-6-methoxy-4-methylideneocta-5,7-dienoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] morpholine-4-carboxylate?
The IUPAC name of [3-cyano-2-[[(5E)-6-methoxy-4-methylideneocta-5,7-dienoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] morpholine-4-carboxylate (CID 143626478) is [3-cyano-2-[[(5E)-6-methoxy-4-methylideneocta-5,7-dienoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] morpholine-4-carboxylate.
What is the SMILES notation for [3-cyano-2-[[(5E)-6-methoxy-4-methylideneocta-5,7-dienoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] morpholine-4-carboxylate?
The canonical SMILES for [3-cyano-2-[[(5E)-6-methoxy-4-methylideneocta-5,7-dienoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] morpholine-4-carboxylate is C=C/C(=C\C(=C)CCC(=O)Nc1sc2c(c1C#N)CCC(OC(=O)N1CCOCC1)C2)OC.
What is the InChIKey of [3-cyano-2-[[(5E)-6-methoxy-4-methylideneocta-5,7-dienoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] morpholine-4-carboxylate?
The InChIKey is GVFFGSCIWSWBSA-GHRIWEEISA-N. The full InChI is InChI=1S/C24H29N3O5S/c1-4-17(30-3)13-16(2)5-8-22(28)26-23-20(15-25)19-7-6-18(14-21(19)33-23)32-24(29)27-9-11-31-12-10-27/h4,13,18H,1-2,5-12,14H2,3H3,(H,26,28)/b17-13+.
What are the key properties of [3-cyano-2-[[(5E)-6-methoxy-4-methylideneocta-5,7-dienoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] morpholine-4-carboxylate?
[3-cyano-2-[[(5E)-6-methoxy-4-methylideneocta-5,7-dienoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] morpholine-4-carboxylate has a molecular weight of 471.58 g/mol, XLogP of 3.94, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyano-2-[[(5E)-6-methoxy-4-methylideneocta-5,7-dienoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] morpholine-4-carboxylate is sourced from PubChem (CID 143626478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).