[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

C22H26N4O3S — CID 143626536

IUPAC[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
SMILESC=C/N=C/C(=C)/C=C/C(=O)Nc1sc2c(c1C#N)CCC(OC(=O)N1CCCC1)C2.[H][H]
InChIInChI=1S/C22H24N4O3S.H2/c1-3-24-14-15(2)6-9-20(27)25-21-18(13-23)17-8-7-16(12-19(17)30-21)29-22(28)26-10-4-5-11-26;/h3,6,9,14,16H,1-2,4-5,7-8,10-12H2,(H,25,27);1H/b9-6+,24-14+;
InChIKeyVEKVJUUPEDRHDH-QTOCAGQTSA-N
MW426.54 g/mol
LogP4.22
Rot. Bonds6

About [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

[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 (PubChem CID 143626536) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 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] pyrrolidine-1-carboxylate;molecular hydrogen.

Molecular Properties

Compound Name[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
PubChem CID143626536
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC Name[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
SMILESC=C/N=C/C(=C)/C=C/C(=O)Nc1sc2c(c1C#N)CCC(OC(=O)N1CCCC1)C2.[H][H]
InChIInChI=1S/C22H24N4O3S.H2/c1-3-24-14-15(2)6-9-20(27)25-21-18(13-23)17-8-7-16(12-19(17)30-21)29-22(28)26-10-4-5-11-26;/h3,6,9,14,16H,1-2,4-5,7-8,10-12H2,(H,25,27);1H/b9-6+,24-14+;
InChIKeyVEKVJUUPEDRHDH-QTOCAGQTSA-N
XLogP4.22
TPSA94.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
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]methyl pyrrolidine-1-carboxylate
CID 143626531
[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-2-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] azetidine-1-carboxylate
CID 87212488
[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-[[(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-[[(5E)-6-methoxy-4-methylideneocta-5,7-dienoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] morpholine-4-carboxylate
CID 143626478
[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-[[(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-thiophen-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] oxazinane-2-carboxylate
CID 87212459
[3-cyano-2-[3-(furan-2-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 3-fluoroazetidine-1-carboxylate
CID 66942323
[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-[[(2E)-4-(ethenyliminomethyl)penta-2,4-dienoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] pyrrolidine-1-carboxylate;molecular hydrogen?
The IUPAC name of [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) is [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.
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] pyrrolidine-1-carboxylate;molecular hydrogen?
The canonical SMILES for [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 is C=C/N=C/C(=C)/C=C/C(=O)Nc1sc2c(c1C#N)CCC(OC(=O)N1CCCC1)C2.[H][H].
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] pyrrolidine-1-carboxylate;molecular hydrogen?
The InChIKey is VEKVJUUPEDRHDH-QTOCAGQTSA-N. The full InChI is InChI=1S/C22H24N4O3S.H2/c1-3-24-14-15(2)6-9-20(27)25-21-18(13-23)17-8-7-16(12-19(17)30-21)29-22(28)26-10-4-5-11-26;/h3,6,9,14,16H,1-2,4-5,7-8,10-12H2,(H,25,27);1H/b9-6+,24-14+;.
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] pyrrolidine-1-carboxylate;molecular hydrogen?
[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 has a molecular weight of 426.54 g/mol, XLogP of 4.22, 6 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] pyrrolidine-1-carboxylate;molecular hydrogen is sourced from PubChem (CID 143626536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).