[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

C23H28N4O3S — CID 143626469

IUPAC[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
SMILESC=C/N=C/C(=C)/C=C/C(=O)Nc1sc2c(c1C#N)CCC(COC(=O)N(C)C(C)C)C2
InChIInChI=1S/C23H28N4O3S/c1-6-25-13-16(4)7-10-21(28)26-22-19(12-24)18-9-8-17(11-20(18)31-22)14-30-23(29)27(5)15(2)3/h6-7,10,13,15,17H,1,4,8-9,11,14H2,2-3,5H3,(H,26,28)/b10-7+,25-13+
InChIKeyXETCPSFCSFNVOS-ZSUUSQSNSA-N
MW440.57 g/mol
LogP4.47
Rot. Bonds8

About [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

[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 (PubChem CID 143626469) has the molecular formula C23H28N4O3S and a molecular weight of 440.57 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 N-methyl-N-propan-2-ylcarbamate.

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 N-methyl-N-propan-2-ylcarbamate
PubChem CID143626469
Molecular FormulaC23H28N4O3S
Molecular Weight440.57 g/mol
Exact Mass440.19
IUPAC Name[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
SMILESC=C/N=C/C(=C)/C=C/C(=O)Nc1sc2c(c1C#N)CCC(COC(=O)N(C)C(C)C)C2
InChIInChI=1S/C23H28N4O3S/c1-6-25-13-16(4)7-10-21(28)26-22-19(12-24)18-9-8-17(11-20(18)31-22)14-30-23(29)27(5)15(2)3/h6-7,10,13,15,17H,1,4,8-9,11,14H2,2-3,5H3,(H,26,28)/b10-7+,25-13+
InChIKeyXETCPSFCSFNVOS-ZSUUSQSNSA-N
XLogP4.47
TPSA94.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 54.47
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-(furan-3-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-methyl-N-propan-2-ylcarbamate
CID 87212859
[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-(furan-3-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-methyl-N-(2-methylpropyl)carbamate
CID 87212396
[3-cyano-2-(3-pyridin-3-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N,N-dimethylcarbamate
CID 66942608
[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-methyl-N-prop-2-enylcarbamate
CID 24769010
[3-cyano-2-(3-thiophen-2-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-cyclopentyl-N-methylcarbamate
CID 66943787
[3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-methyl-N-propan-2-ylcarbamate
CID 71125652
[3-cyano-2-[3-(furan-2-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N,N-diethylcarbamate
CID 66944185
[3-cyano-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-cyclopentyl-N-methylcarbamate
CID 87212342
[3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-methyl-N-propan-2-ylcarbamate
CID 58152202
[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

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 N-methyl-N-propan-2-ylcarbamate?
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 N-methyl-N-propan-2-ylcarbamate (CID 143626469) is [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.
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 N-methyl-N-propan-2-ylcarbamate?
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 N-methyl-N-propan-2-ylcarbamate is C=C/N=C/C(=C)/C=C/C(=O)Nc1sc2c(c1C#N)CCC(COC(=O)N(C)C(C)C)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 N-methyl-N-propan-2-ylcarbamate?
The InChIKey is XETCPSFCSFNVOS-ZSUUSQSNSA-N. The full InChI is InChI=1S/C23H28N4O3S/c1-6-25-13-16(4)7-10-21(28)26-22-19(12-24)18-9-8-17(11-20(18)31-22)14-30-23(29)27(5)15(2)3/h6-7,10,13,15,17H,1,4,8-9,11,14H2,2-3,5H3,(H,26,28)/b10-7+,25-13+.
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 N-methyl-N-propan-2-ylcarbamate?
[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 has a molecular weight of 440.57 g/mol, XLogP of 4.47, 8 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 N-methyl-N-propan-2-ylcarbamate is sourced from PubChem (CID 143626469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).