[3-cyano-2-[[(2E)-4-(ethenyliminomethyl)penta-2,4-dienoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl pyrrolidine-1-carboxylate

C23H26N4O3S — CID 143626531

IUPAC[3-cyano-2-[[(2E)-4-(ethenyliminomethyl)penta-2,4-dienoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl pyrrolidine-1-carboxylate
SMILESC=C/N=C/C(=C)/C=C/C(=O)Nc1sc2c(c1C#N)CCC(COC(=O)N1CCCC1)C2
InChIInChI=1S/C23H26N4O3S/c1-3-25-14-16(2)6-9-21(28)26-22-19(13-24)18-8-7-17(12-20(18)31-22)15-30-23(29)27-10-4-5-11-27/h3,6,9,14,17H,1-2,4-5,7-8,10-12,15H2,(H,26,28)/b9-6+,25-14+
InChIKeyBUFXOWQEPIAUNK-HQUXDSKKSA-N
MW438.55 g/mol
LogP4.22
Rot. Bonds7

About [3-cyano-2-[[(2E)-4-(ethenyliminomethyl)penta-2,4-dienoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl pyrrolidine-1-carboxylate

[3-cyano-2-[[(2E)-4-(ethenyliminomethyl)penta-2,4-dienoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl pyrrolidine-1-carboxylate (PubChem CID 143626531) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is [3-cyano-2-[[(2E)-4-(ethenyliminomethyl)penta-2,4-dienoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[3-cyano-2-[[(2E)-4-(ethenyliminomethyl)penta-2,4-dienoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl pyrrolidine-1-carboxylate
PubChem CID143626531
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC Name[3-cyano-2-[[(2E)-4-(ethenyliminomethyl)penta-2,4-dienoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl pyrrolidine-1-carboxylate
SMILESC=C/N=C/C(=C)/C=C/C(=O)Nc1sc2c(c1C#N)CCC(COC(=O)N1CCCC1)C2
InChIInChI=1S/C23H26N4O3S/c1-3-25-14-16(2)6-9-21(28)26-22-19(13-24)18-8-7-17(12-20(18)31-22)15-30-23(29)27-10-4-5-11-27/h3,6,9,14,17H,1-2,4-5,7-8,10-12,15H2,(H,26,28)/b9-6+,25-14+
InChIKeyBUFXOWQEPIAUNK-HQUXDSKKSA-N
XLogP4.22
TPSA94.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[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-[[(2E)-4-(ethenyliminomethyl)penta-2,4-dienoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-methyl-N-propan-2-ylcarbamate
CID 143626469
[3-cyano-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl piperidine-1-carboxylate
CID 87212856
[3-cyano-2-[[(E)-3-(furan-3-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-hydroxypiperidine-1-carboxylate
CID 87212690
[3-cyano-2-(3-thiophen-2-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 2,5-dihydropyrrole-1-carboxylate
CID 66944036
[3-cyano-2-(3-thiophen-3-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 2,5-dihydropyrrole-1-carboxylate
CID 66943230
[3-cyano-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 2,5-dihydropyrrole-1-carboxylate
CID 87212811
[3-cyano-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-hydroxypyrrolidine-1-carboxylate
CID 87212333
[3-cyano-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 4-(methanesulfonamido)piperidine-1-carboxylate
CID 87212650
[3-cyano-2-[3-(furan-3-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-methoxyazetidine-1-carboxylate
CID 66943319
[3-cyano-2-[[(E)-3-(furan-3-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-methoxyazetidine-1-carboxylate
CID 87212668
[3-cyano-2-[3-(furan-2-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 4-(methanesulfonamido)piperidine-1-carboxylate
CID 66942983

Frequently Asked Questions

What is the IUPAC name of [3-cyano-2-[[(2E)-4-(ethenyliminomethyl)penta-2,4-dienoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl pyrrolidine-1-carboxylate?
The IUPAC name of [3-cyano-2-[[(2E)-4-(ethenyliminomethyl)penta-2,4-dienoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl pyrrolidine-1-carboxylate (CID 143626531) is [3-cyano-2-[[(2E)-4-(ethenyliminomethyl)penta-2,4-dienoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl pyrrolidine-1-carboxylate.
What is the SMILES notation for [3-cyano-2-[[(2E)-4-(ethenyliminomethyl)penta-2,4-dienoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl pyrrolidine-1-carboxylate?
The canonical SMILES for [3-cyano-2-[[(2E)-4-(ethenyliminomethyl)penta-2,4-dienoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl pyrrolidine-1-carboxylate is C=C/N=C/C(=C)/C=C/C(=O)Nc1sc2c(c1C#N)CCC(COC(=O)N1CCCC1)C2.
What is the InChIKey of [3-cyano-2-[[(2E)-4-(ethenyliminomethyl)penta-2,4-dienoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl pyrrolidine-1-carboxylate?
The InChIKey is BUFXOWQEPIAUNK-HQUXDSKKSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-3-25-14-16(2)6-9-21(28)26-22-19(13-24)18-8-7-17(12-20(18)31-22)15-30-23(29)27-10-4-5-11-27/h3,6,9,14,17H,1-2,4-5,7-8,10-12,15H2,(H,26,28)/b9-6+,25-14+.
What are the key properties of [3-cyano-2-[[(2E)-4-(ethenyliminomethyl)penta-2,4-dienoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl pyrrolidine-1-carboxylate?
[3-cyano-2-[[(2E)-4-(ethenyliminomethyl)penta-2,4-dienoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl pyrrolidine-1-carboxylate has a molecular weight of 438.55 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyano-2-[[(2E)-4-(ethenyliminomethyl)penta-2,4-dienoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl pyrrolidine-1-carboxylate is sourced from PubChem (CID 143626531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).