[3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(cyclopropylmethyl)carbamate

C23H23N3O3S — CID 58152216

IUPAC[3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(cyclopropylmethyl)carbamate
SMILESN#Cc1c(CC(=O)/C=C/c2cccnc2)sc2c1CCC(OC(=O)NCC1CC1)C2
InChIInChI=1S/C23H23N3O3S/c24-12-20-19-8-7-18(29-23(28)26-14-16-3-4-16)11-22(19)30-21(20)10-17(27)6-5-15-2-1-9-25-13-15/h1-2,5-6,9,13,16,18H,3-4,7-8,10-11,14H2,(H,26,28)/b6-5+
InChIKeyFHMPHUBVGAQLRN-AATRIKPKSA-N
MW421.52 g/mol
LogP3.83
Rot. Bonds7

About [3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(cyclopropylmethyl)carbamate

[3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(cyclopropylmethyl)carbamate (PubChem CID 58152216) has the molecular formula C23H23N3O3S and a molecular weight of 421.52 g/mol. Its IUPAC name is [3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(cyclopropylmethyl)carbamate.

Molecular Properties

Compound Name[3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(cyclopropylmethyl)carbamate
PubChem CID58152216
Molecular FormulaC23H23N3O3S
Molecular Weight421.52 g/mol
Exact Mass421.15
IUPAC Name[3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(cyclopropylmethyl)carbamate
SMILESN#Cc1c(CC(=O)/C=C/c2cccnc2)sc2c1CCC(OC(=O)NCC1CC1)C2
InChIInChI=1S/C23H23N3O3S/c24-12-20-19-8-7-18(29-23(28)26-14-16-3-4-16)11-22(19)30-21(20)10-17(27)6-5-15-2-1-9-25-13-15/h1-2,5-6,9,13,16,18H,3-4,7-8,10-11,14H2,(H,26,28)/b6-5+
InChIKeyFHMPHUBVGAQLRN-AATRIKPKSA-N
XLogP3.83
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 53.83
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)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(cyclopropylmethyl)carbamate 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]methyl 3-fluoroazetidine-1-carboxylate
CID 58152260
[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-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 3-fluoroazetidine-1-carboxylate
CID 70794906
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-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-ethylcarbamate
CID 24737656
[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 3-hydroxyazetidine-1-carboxylate
CID 24768837
[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N,N-dimethylcarbamate
CID 24768838
[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl azetidine-1-carboxylate
CID 24768839
[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] azetidine-1-carboxylate
CID 24768840
[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N,N-diethylcarbamate
CID 24768841
[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N,N-diethylcarbamate
CID 24768898
[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl piperidine-1-carboxylate
CID 24768899

Frequently Asked Questions

What is the IUPAC name of [3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(cyclopropylmethyl)carbamate?
The IUPAC name of [3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(cyclopropylmethyl)carbamate (CID 58152216) is [3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(cyclopropylmethyl)carbamate.
What is the SMILES notation for [3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(cyclopropylmethyl)carbamate?
The canonical SMILES for [3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(cyclopropylmethyl)carbamate is N#Cc1c(CC(=O)/C=C/c2cccnc2)sc2c1CCC(OC(=O)NCC1CC1)C2.
What is the InChIKey of [3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(cyclopropylmethyl)carbamate?
The InChIKey is FHMPHUBVGAQLRN-AATRIKPKSA-N. The full InChI is InChI=1S/C23H23N3O3S/c24-12-20-19-8-7-18(29-23(28)26-14-16-3-4-16)11-22(19)30-21(20)10-17(27)6-5-15-2-1-9-25-13-15/h1-2,5-6,9,13,16,18H,3-4,7-8,10-11,14H2,(H,26,28)/b6-5+.
What are the key properties of [3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(cyclopropylmethyl)carbamate?
[3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(cyclopropylmethyl)carbamate has a molecular weight of 421.52 g/mol, XLogP of 3.83, 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)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(cyclopropylmethyl)carbamate is sourced from PubChem (CID 58152216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).