[3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(2-pyridin-3-ylethyl)carbamate

C28H29N3O3S — CID 58152180

IUPAC[3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(2-pyridin-3-ylethyl)carbamate
SMILESCC(CC(=O)Cc1sc2c(c1C#N)CCC(OC(=O)NCCc1cccnc1)C2)c1ccccc1
InChIInChI=1S/C28H29N3O3S/c1-19(21-7-3-2-4-8-21)14-22(32)15-26-25(17-29)24-10-9-23(16-27(24)35-26)34-28(33)31-13-11-20-6-5-12-30-18-20/h2-8,12,18-19,23H,9-11,13-16H2,1H3,(H,31,33)
InChIKeyUAFGMZZBWIRWEQ-UHFFFAOYSA-N
MW487.63 g/mol
LogP5.15
Rot. Bonds9

About [3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(2-pyridin-3-ylethyl)carbamate

[3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(2-pyridin-3-ylethyl)carbamate (PubChem CID 58152180) has the molecular formula C28H29N3O3S and a molecular weight of 487.63 g/mol. Its IUPAC name is [3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(2-pyridin-3-ylethyl)carbamate.

Molecular Properties

Compound Name[3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(2-pyridin-3-ylethyl)carbamate
PubChem CID58152180
Molecular FormulaC28H29N3O3S
Molecular Weight487.63 g/mol
Exact Mass487.19
IUPAC Name[3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(2-pyridin-3-ylethyl)carbamate
SMILESCC(CC(=O)Cc1sc2c(c1C#N)CCC(OC(=O)NCCc1cccnc1)C2)c1ccccc1
InChIInChI=1S/C28H29N3O3S/c1-19(21-7-3-2-4-8-21)14-22(32)15-26-25(17-29)24-10-9-23(16-27(24)35-26)34-28(33)31-13-11-20-6-5-12-30-18-20/h2-8,12,18-19,23H,9-11,13-16H2,1H3,(H,31,33)
InChIKeyUAFGMZZBWIRWEQ-UHFFFAOYSA-N
XLogP5.15
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.63
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(2-pyridin-3-ylethyl)carbamate with MolForge

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Launch Full Analysis

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-pyridin-3-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 11533012
2-pyridin-2-ylethyl 3-cyano-2-(3-phenylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 11547403
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
2-pyridin-2-ylethyl 3-cyano-2-(3-phenylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 11641165
[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] 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] 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] N,N-diethylcarbamate
CID 24768898

Frequently Asked Questions

What is the IUPAC name of [3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(2-pyridin-3-ylethyl)carbamate?
The IUPAC name of [3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(2-pyridin-3-ylethyl)carbamate (CID 58152180) is [3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(2-pyridin-3-ylethyl)carbamate.
What is the SMILES notation for [3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(2-pyridin-3-ylethyl)carbamate?
The canonical SMILES for [3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(2-pyridin-3-ylethyl)carbamate is CC(CC(=O)Cc1sc2c(c1C#N)CCC(OC(=O)NCCc1cccnc1)C2)c1ccccc1.
What is the InChIKey of [3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(2-pyridin-3-ylethyl)carbamate?
The InChIKey is UAFGMZZBWIRWEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O3S/c1-19(21-7-3-2-4-8-21)14-22(32)15-26-25(17-29)24-10-9-23(16-27(24)35-26)34-28(33)31-13-11-20-6-5-12-30-18-20/h2-8,12,18-19,23H,9-11,13-16H2,1H3,(H,31,33).
What are the key properties of [3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(2-pyridin-3-ylethyl)carbamate?
[3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(2-pyridin-3-ylethyl)carbamate has a molecular weight of 487.63 g/mol, XLogP of 5.15, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(2-pyridin-3-ylethyl)carbamate is sourced from PubChem (CID 58152180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).