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

C27H30N4O3S — CID 58152458

IUPAC[3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2-ethylpyrazol-3-yl)methyl]carbamate
SMILESCCn1nccc1CNC(=O)OC1CCc2c(sc(CC(=O)CC(C)c3ccccc3)c2C#N)C1
InChIInChI=1S/C27H30N4O3S/c1-3-31-20(11-12-30-31)17-29-27(33)34-22-9-10-23-24(16-28)25(35-26(23)15-22)14-21(32)13-18(2)19-7-5-4-6-8-19/h4-8,11-12,18,22H,3,9-10,13-15,17H2,1-2H3,(H,29,33)
InChIKeyRKYWMIIYUPYHPR-UHFFFAOYSA-N
MW490.63 g/mol
LogP4.93
Rot. Bonds9

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

[3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2-ethylpyrazol-3-yl)methyl]carbamate (PubChem CID 58152458) has the molecular formula C27H30N4O3S and a molecular weight of 490.63 g/mol. Its IUPAC name is [3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2-ethylpyrazol-3-yl)methyl]carbamate.

Molecular Properties

Compound Name[3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2-ethylpyrazol-3-yl)methyl]carbamate
PubChem CID58152458
Molecular FormulaC27H30N4O3S
Molecular Weight490.63 g/mol
Exact Mass490.20
IUPAC Name[3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2-ethylpyrazol-3-yl)methyl]carbamate
SMILESCCn1nccc1CNC(=O)OC1CCc2c(sc(CC(=O)CC(C)c3ccccc3)c2C#N)C1
InChIInChI=1S/C27H30N4O3S/c1-3-31-20(11-12-30-31)17-29-27(33)34-22-9-10-23-24(16-28)25(35-26(23)15-22)14-21(32)13-18(2)19-7-5-4-6-8-19/h4-8,11-12,18,22H,3,9-10,13-15,17H2,1-2H3,(H,29,33)
InChIKeyRKYWMIIYUPYHPR-UHFFFAOYSA-N
XLogP4.93
TPSA97.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.63
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[3-cyano-2-[4-(3-methoxyphenyl)-2-oxopentyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(2-methylpyrazol-3-yl)methyl]carbamate
CID 58152095
[3-cyano-2-[4-(3-methoxyphenyl)-2-oxopentyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(2-ethylpyrazol-3-yl)methyl]carbamate
CID 58152100
[3-cyano-2-[4-(3-methoxyphenyl)-2-oxopentyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate
CID 58152104
[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2-methylpyrazol-3-yl)methyl]carbamate
CID 58152141
[3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate
CID 58152161
[3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(1-methylpyrrol-2-yl)methyl]carbamate
CID 58152169
[3-cyano-2-[4-(3-methoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate
CID 58152181
[3-cyano-2-(2-oxo-4-pyridin-2-ylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2-ethylpyrazol-3-yl)methyl]carbamate
CID 58152186
[3-Cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-(2-ethylpyrazol-3-yl)propanoate
CID 58152192
[3-cyano-2-[4-(3-methoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2-methylpyrazol-3-yl)methyl]carbamate
CID 58152195
[3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(1-methylpyrazol-4-yl)methyl]carbamate
CID 58152203
[3-cyano-2-[4-(3-methoxyphenyl)-2-oxopentyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[1-(2-methylpyrazol-3-yl)ethyl]carbamate
CID 58152214

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-ethylpyrazol-3-yl)methyl]carbamate?
The IUPAC name of [3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2-ethylpyrazol-3-yl)methyl]carbamate (CID 58152458) is [3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2-ethylpyrazol-3-yl)methyl]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-ethylpyrazol-3-yl)methyl]carbamate?
The canonical SMILES for [3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2-ethylpyrazol-3-yl)methyl]carbamate is CCn1nccc1CNC(=O)OC1CCc2c(sc(CC(=O)CC(C)c3ccccc3)c2C#N)C1.
What is the InChIKey of [3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2-ethylpyrazol-3-yl)methyl]carbamate?
The InChIKey is RKYWMIIYUPYHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3S/c1-3-31-20(11-12-30-31)17-29-27(33)34-22-9-10-23-24(16-28)25(35-26(23)15-22)14-21(32)13-18(2)19-7-5-4-6-8-19/h4-8,11-12,18,22H,3,9-10,13-15,17H2,1-2H3,(H,29,33).
What are the key properties of [3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2-ethylpyrazol-3-yl)methyl]carbamate?
[3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2-ethylpyrazol-3-yl)methyl]carbamate has a molecular weight of 490.63 g/mol, XLogP of 4.93, 9 rotatable bonds, 1 hydrogen bond donors, and 7 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-ethylpyrazol-3-yl)methyl]carbamate is sourced from PubChem (CID 58152458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).