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

C22H21N3O3S2 — CID 66944036

IUPAC[3-cyano-2-(3-thiophen-2-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 2,5-dihydropyrrole-1-carboxylate
SMILESN#Cc1c(NC(=O)C=Cc2cccs2)sc2c1CCC(COC(=O)N1CC=CC1)C2
InChIInChI=1S/C22H21N3O3S2/c23-13-18-17-7-5-15(14-28-22(27)25-9-1-2-10-25)12-19(17)30-21(18)24-20(26)8-6-16-4-3-11-29-16/h1-4,6,8,11,15H,5,7,9-10,12,14H2,(H,24,26)
InChIKeyZCJSRXRAGFTQGY-UHFFFAOYSA-N
MW439.56 g/mol
LogP4.45
Rot. Bonds5

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

[3-cyano-2-(3-thiophen-2-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 2,5-dihydropyrrole-1-carboxylate (PubChem CID 66944036) has the molecular formula C22H21N3O3S2 and a molecular weight of 439.56 g/mol. Its IUPAC name is [3-cyano-2-(3-thiophen-2-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Name[3-cyano-2-(3-thiophen-2-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 2,5-dihydropyrrole-1-carboxylate
PubChem CID66944036
Molecular FormulaC22H21N3O3S2
Molecular Weight439.56 g/mol
Exact Mass439.10
IUPAC Name[3-cyano-2-(3-thiophen-2-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 2,5-dihydropyrrole-1-carboxylate
SMILESN#Cc1c(NC(=O)C=Cc2cccs2)sc2c1CCC(COC(=O)N1CC=CC1)C2
InChIInChI=1S/C22H21N3O3S2/c23-13-18-17-7-5-15(14-28-22(27)25-9-1-2-10-25)12-19(17)30-21(18)24-20(26)8-6-16-4-3-11-29-16/h1-4,6,8,11,15H,5,7,9-10,12,14H2,(H,24,26)
InChIKeyZCJSRXRAGFTQGY-UHFFFAOYSA-N
XLogP4.45
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.45
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]methyl 2,5-dihydropyrrole-1-carboxylate 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]methyl piperidine-1-carboxylate
CID 87212856
[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-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-(3-thiophen-2-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-cyclopentyl-N-methylcarbamate
CID 66943787
[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-(2-pyridin-3-ylethyl)carbamate
CID 66942148
(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,N-dimethylcarbamate
CID 87212359
[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-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-ethyl-N-methylcarbamate
CID 87212750

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]methyl 2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of [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) is [3-cyano-2-(3-thiophen-2-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for [3-cyano-2-(3-thiophen-2-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for [3-cyano-2-(3-thiophen-2-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 2,5-dihydropyrrole-1-carboxylate is N#Cc1c(NC(=O)C=Cc2cccs2)sc2c1CCC(COC(=O)N1CC=CC1)C2.
What is the InChIKey of [3-cyano-2-(3-thiophen-2-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 2,5-dihydropyrrole-1-carboxylate?
The InChIKey is ZCJSRXRAGFTQGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S2/c23-13-18-17-7-5-15(14-28-22(27)25-9-1-2-10-25)12-19(17)30-21(18)24-20(26)8-6-16-4-3-11-29-16/h1-4,6,8,11,15H,5,7,9-10,12,14H2,(H,24,26).
What are the key properties of [3-cyano-2-(3-thiophen-2-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 2,5-dihydropyrrole-1-carboxylate?
[3-cyano-2-(3-thiophen-2-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 2,5-dihydropyrrole-1-carboxylate has a molecular weight of 439.56 g/mol, XLogP of 4.45, 5 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]methyl 2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 66944036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).