[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

C23H24N4O3S — CID 24769010

IUPAC[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
SMILESC=CCN(C)C(=O)OCC1CCc2c(sc(NC(=O)/C=C/c3cccnc3)c2C#N)C1
InChIInChI=1S/C23H24N4O3S/c1-3-11-27(2)23(29)30-15-17-6-8-18-19(13-24)22(31-20(18)12-17)26-21(28)9-7-16-5-4-10-25-14-16/h3-5,7,9-10,14,17H,1,6,8,11-12,15H2,2H3,(H,26,28)/b9-7+
InChIKeyFBNDBULNBXBUFQ-VQHVLOKHSA-N
MW436.54 g/mol
LogP4.03
Rot. Bonds7

About [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

[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 (PubChem CID 24769010) has the molecular formula C23H24N4O3S and a molecular weight of 436.54 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID24769010
Molecular FormulaC23H24N4O3S
Molecular Weight436.54 g/mol
Exact Mass436.16
IUPAC Name[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
SMILESC=CCN(C)C(=O)OCC1CCc2c(sc(NC(=O)/C=C/c3cccnc3)c2C#N)C1
InChIInChI=1S/C23H24N4O3S/c1-3-11-27(2)23(29)30-15-17-6-8-18-19(13-24)22(31-20(18)12-17)26-21(28)9-7-16-5-4-10-25-14-16/h3-5,7,9-10,14,17H,1,6,8,11-12,15H2,2H3,(H,26,28)/b9-7+
InChIKeyFBNDBULNBXBUFQ-VQHVLOKHSA-N
XLogP4.03
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

[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-(3-pyridin-3-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(2-hydroxyethyl)carbamate
CID 66942667
[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-cyclobutylcarbamate
CID 70794856
[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(oxolan-2-ylmethyl)carbamate
CID 58152238
[3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-cyclopentyl-N-methylcarbamate
CID 71125555
[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-pyridin-3-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate
CID 66942563
[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(2-imidazol-1-ylethyl)carbamate
CID 58152447
[(6R)-3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N,N-dimethylcarbamate
CID 58152200
[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-[(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-thiophen-2-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-methyl-N-prop-2-enylcarbamate
CID 66944856

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=CCN(C)C(=O)OCC1CCc2c(sc(NC(=O)/C=C/c3cccnc3)c2C#N)C1.
What is the InChIKey of [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?
The InChIKey is FBNDBULNBXBUFQ-VQHVLOKHSA-N. The full InChI is InChI=1S/C23H24N4O3S/c1-3-11-27(2)23(29)30-15-17-6-8-18-19(13-24)22(31-20(18)12-17)26-21(28)9-7-16-5-4-10-25-14-16/h3-5,7,9-10,14,17H,1,6,8,11-12,15H2,2H3,(H,26,28)/b9-7+.
What are the key properties of [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?
[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 has a molecular weight of 436.54 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 24769010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).