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

C27H27N3O3S — CID 58152294

IUPAC[3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(pyridin-4-ylmethyl)carbamate
SMILESCC(CC(=O)Cc1sc2c(c1C#N)CCC(OC(=O)NCc1ccncc1)C2)c1ccccc1
InChIInChI=1S/C27H27N3O3S/c1-18(20-5-3-2-4-6-20)13-21(31)14-25-24(16-28)23-8-7-22(15-26(23)34-25)33-27(32)30-17-19-9-11-29-12-10-19/h2-6,9-12,18,22H,7-8,13-15,17H2,1H3,(H,30,32)
InChIKeyJDHMRQLPHVHYFY-UHFFFAOYSA-N
MW473.60 g/mol
LogP5.10
Rot. Bonds8

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

[3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(pyridin-4-ylmethyl)carbamate (PubChem CID 58152294) has the molecular formula C27H27N3O3S and a molecular weight of 473.60 g/mol. Its IUPAC name is [3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(pyridin-4-ylmethyl)carbamate.

Molecular Properties

Compound Name[3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(pyridin-4-ylmethyl)carbamate
PubChem CID58152294
Molecular FormulaC27H27N3O3S
Molecular Weight473.60 g/mol
Exact Mass473.18
IUPAC Name[3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(pyridin-4-ylmethyl)carbamate
SMILESCC(CC(=O)Cc1sc2c(c1C#N)CCC(OC(=O)NCc1ccncc1)C2)c1ccccc1
InChIInChI=1S/C27H27N3O3S/c1-18(20-5-3-2-4-6-20)13-21(31)14-25-24(16-28)23-8-7-22(15-26(23)34-25)33-27(32)30-17-19-9-11-29-12-10-19/h2-6,9-12,18,22H,7-8,13-15,17H2,1H3,(H,30,32)
InChIKeyJDHMRQLPHVHYFY-UHFFFAOYSA-N
XLogP5.10
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.60
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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
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
[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] 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] N-ethyl-N-methylcarbamate
CID 24768956
[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 2,5-dihydropyrrole-1-carboxylate
CID 24768957
[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-methyl-N-propan-2-ylcarbamate
CID 24769006
[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-cyclopropylcarbamate
CID 24769007

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-(pyridin-4-ylmethyl)carbamate?
The IUPAC name of [3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(pyridin-4-ylmethyl)carbamate (CID 58152294) is [3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(pyridin-4-ylmethyl)carbamate.
What is the SMILES notation for [3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(pyridin-4-ylmethyl)carbamate?
The canonical SMILES for [3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(pyridin-4-ylmethyl)carbamate is CC(CC(=O)Cc1sc2c(c1C#N)CCC(OC(=O)NCc1ccncc1)C2)c1ccccc1.
What is the InChIKey of [3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(pyridin-4-ylmethyl)carbamate?
The InChIKey is JDHMRQLPHVHYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3S/c1-18(20-5-3-2-4-6-20)13-21(31)14-25-24(16-28)23-8-7-22(15-26(23)34-25)33-27(32)30-17-19-9-11-29-12-10-19/h2-6,9-12,18,22H,7-8,13-15,17H2,1H3,(H,30,32).
What are the key properties of [3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(pyridin-4-ylmethyl)carbamate?
[3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(pyridin-4-ylmethyl)carbamate has a molecular weight of 473.60 g/mol, XLogP of 5.10, 8 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-(pyridin-4-ylmethyl)carbamate is sourced from PubChem (CID 58152294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).