[3-cyano-2-(3-thiophen-2-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-methyl-N-prop-2-enylcarbamate

C21H21N3O3S2 — CID 66944856

IUPAC[3-cyano-2-(3-thiophen-2-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-methyl-N-prop-2-enylcarbamate
SMILESC=CCN(C)C(=O)OC1CCc2c(sc(NC(=O)C=Cc3cccs3)c2C#N)C1
InChIInChI=1S/C21H21N3O3S2/c1-3-10-24(2)21(26)27-14-6-8-16-17(13-22)20(29-18(16)12-14)23-19(25)9-7-15-5-4-11-28-15/h3-5,7,9,11,14H,1,6,8,10,12H2,2H3,(H,23,25)
InChIKeyWBGSPZQLEJBNQB-UHFFFAOYSA-N
MW427.55 g/mol
LogP4.44
Rot. Bonds6

About [3-cyano-2-(3-thiophen-2-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-methyl-N-prop-2-enylcarbamate

[3-cyano-2-(3-thiophen-2-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-methyl-N-prop-2-enylcarbamate (PubChem CID 66944856) has the molecular formula C21H21N3O3S2 and a molecular weight of 427.55 g/mol. Its IUPAC name is [3-cyano-2-(3-thiophen-2-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-methyl-N-prop-2-enylcarbamate.

Molecular Properties

Compound Name[3-cyano-2-(3-thiophen-2-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-methyl-N-prop-2-enylcarbamate
PubChem CID66944856
Molecular FormulaC21H21N3O3S2
Molecular Weight427.55 g/mol
Exact Mass427.10
IUPAC Name[3-cyano-2-(3-thiophen-2-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-methyl-N-prop-2-enylcarbamate
SMILESC=CCN(C)C(=O)OC1CCc2c(sc(NC(=O)C=Cc3cccs3)c2C#N)C1
InChIInChI=1S/C21H21N3O3S2/c1-3-10-24(2)21(26)27-14-6-8-16-17(13-22)20(29-18(16)12-14)23-19(25)9-7-15-5-4-11-28-15/h3-5,7,9,11,14H,1,6,8,10,12H2,2H3,(H,23,25)
InChIKeyWBGSPZQLEJBNQB-UHFFFAOYSA-N
XLogP4.44
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 54.44
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-(3-thiophen-2-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-methyl-N-prop-2-enylcarbamate with MolForge

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Related Compounds

[3-cyano-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-ethyl-N-methylcarbamate
CID 87212750
[3-cyano-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N,N-dimethylcarbamate
CID 87212359
[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-(3-thiophen-2-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-cyclopentyl-N-methylcarbamate
CID 66943787
(Z)-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-thiophen-2-ylprop-2-enamide
CID 22305605
[3-cyano-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[[2-(dimethylamino)-1,3-thiazol-5-yl]methyl]carbamate
CID 87212389
[3-cyano-2-(3-thiophen-2-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamate
CID 66942411
[3-cyano-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(1,3-dimethylpyrazol-4-yl)methyl]carbamate
CID 87212463
[3-cyano-2-(3-thiophen-3-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N,N-dimethylcarbamate
CID 66944491
[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-[[(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-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-methyl-N-prop-2-enylcarbamate
CID 24769010

Frequently Asked Questions

What is the IUPAC name of [3-cyano-2-(3-thiophen-2-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-methyl-N-prop-2-enylcarbamate?
The IUPAC name of [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) is [3-cyano-2-(3-thiophen-2-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-methyl-N-prop-2-enylcarbamate.
What is the SMILES notation for [3-cyano-2-(3-thiophen-2-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-methyl-N-prop-2-enylcarbamate?
The canonical SMILES for [3-cyano-2-(3-thiophen-2-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-methyl-N-prop-2-enylcarbamate is C=CCN(C)C(=O)OC1CCc2c(sc(NC(=O)C=Cc3cccs3)c2C#N)C1.
What is the InChIKey of [3-cyano-2-(3-thiophen-2-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-methyl-N-prop-2-enylcarbamate?
The InChIKey is WBGSPZQLEJBNQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S2/c1-3-10-24(2)21(26)27-14-6-8-16-17(13-22)20(29-18(16)12-14)23-19(25)9-7-15-5-4-11-28-15/h3-5,7,9,11,14H,1,6,8,10,12H2,2H3,(H,23,25).
What are the key properties of [3-cyano-2-(3-thiophen-2-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-methyl-N-prop-2-enylcarbamate?
[3-cyano-2-(3-thiophen-2-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-methyl-N-prop-2-enylcarbamate has a molecular weight of 427.55 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyano-2-(3-thiophen-2-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-methyl-N-prop-2-enylcarbamate is sourced from PubChem (CID 66944856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).