[3-cyano-2-[[(E)-3-(4-methyl-3-pyridinyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N,N-dimethylcarbamate

C21H22N4O3S — CID 24769130

IUPAC[3-cyano-2-[[(E)-3-(4-methyl-3-pyridinyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N,N-dimethylcarbamate
SMILESCc1ccncc1/C=C/C(=O)Nc1sc2c(c1C#N)CCC(OC(=O)N(C)C)C2
InChIInChI=1S/C21H22N4O3S/c1-13-8-9-23-12-14(13)4-7-19(26)24-20-17(11-22)16-6-5-15(10-18(16)29-20)28-21(27)25(2)3/h4,7-9,12,15H,5-6,10H2,1-3H3,(H,24,26)/b7-4+
InChIKeyPNFRHGUBWSQCFN-QPJJXVBHSA-N
MW410.50 g/mol
LogP3.53
Rot. Bonds4

About [3-cyano-2-[[(E)-3-(4-methyl-3-pyridinyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N,N-dimethylcarbamate

[3-cyano-2-[[(E)-3-(4-methyl-3-pyridinyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N,N-dimethylcarbamate (PubChem CID 24769130) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is [3-cyano-2-[[(E)-3-(4-methyl-3-pyridinyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[3-cyano-2-[[(E)-3-(4-methyl-3-pyridinyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N,N-dimethylcarbamate
PubChem CID24769130
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Name[3-cyano-2-[[(E)-3-(4-methyl-3-pyridinyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N,N-dimethylcarbamate
SMILESCc1ccncc1/C=C/C(=O)Nc1sc2c(c1C#N)CCC(OC(=O)N(C)C)C2
InChIInChI=1S/C21H22N4O3S/c1-13-8-9-23-12-14(13)4-7-19(26)24-20-17(11-22)16-6-5-15(10-18(16)29-20)28-21(27)25(2)3/h4,7-9,12,15H,5-6,10H2,1-3H3,(H,24,26)/b7-4+
InChIKeyPNFRHGUBWSQCFN-QPJJXVBHSA-N
XLogP3.53
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [3-cyano-2-[[(E)-3-(4-methyl-3-pyridinyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N,N-dimethylcarbamate with MolForge

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Related Compounds

[3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 3-fluoroazetidine-1-carboxylate
CID 58152456
[3-Cyano-2-(3-pyridin-3-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-fluoroazetidine-1-carboxylate
CID 66943461
[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-fluoroazetidine-1-carboxylate
CID 70794785
[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 3-fluoroazetidine-1-carboxylate
CID 70794906
[3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 3-fluoroazetidine-1-carboxylate
CID 71125738
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)-N'-(4-pyridinylmethyl)ethanediamide
CID 2987434
2-pyridin-2-ylethyl 3-cyano-2-(3-phenylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 11547403
ethyl 3-cyano-2-(3-pyridin-3-ylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 11560045
2-pyridin-4-ylethyl 3-cyano-2-(3-phenylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 11619833
2-pyridin-3-ylethyl 3-cyano-2-(3-phenylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 11619834
3-Cyano-2-[(1-phenyl-methanoyl)-amino]4,7-dihydro-5H-thieno[2,3-c]pyridine-6-carboxylic acid 2-pyridin4-yl-ethyl ester
CID 11633408
2-pyridin-2-ylethyl 3-cyano-2-(3-phenylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 11641165

Frequently Asked Questions

What is the IUPAC name of [3-cyano-2-[[(E)-3-(4-methyl-3-pyridinyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N,N-dimethylcarbamate?
The IUPAC name of [3-cyano-2-[[(E)-3-(4-methyl-3-pyridinyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N,N-dimethylcarbamate (CID 24769130) is [3-cyano-2-[[(E)-3-(4-methyl-3-pyridinyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [3-cyano-2-[[(E)-3-(4-methyl-3-pyridinyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N,N-dimethylcarbamate?
The canonical SMILES for [3-cyano-2-[[(E)-3-(4-methyl-3-pyridinyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N,N-dimethylcarbamate is Cc1ccncc1/C=C/C(=O)Nc1sc2c(c1C#N)CCC(OC(=O)N(C)C)C2.
What is the InChIKey of [3-cyano-2-[[(E)-3-(4-methyl-3-pyridinyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N,N-dimethylcarbamate?
The InChIKey is PNFRHGUBWSQCFN-QPJJXVBHSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-13-8-9-23-12-14(13)4-7-19(26)24-20-17(11-22)16-6-5-15(10-18(16)29-20)28-21(27)25(2)3/h4,7-9,12,15H,5-6,10H2,1-3H3,(H,24,26)/b7-4+.
What are the key properties of [3-cyano-2-[[(E)-3-(4-methyl-3-pyridinyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N,N-dimethylcarbamate?
[3-cyano-2-[[(E)-3-(4-methyl-3-pyridinyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N,N-dimethylcarbamate has a molecular weight of 410.50 g/mol, XLogP of 3.53, 4 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-(4-methyl-3-pyridinyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 24769130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).