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

C27H30N4O3S — CID 58152161

IUPAC[3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate
SMILESCc1cc(CNC(=O)OC2CCc3c(sc(CC(=O)CC(C)c4ccccc4)c3C#N)C2)n(C)n1
InChIInChI=1S/C27H30N4O3S/c1-17(19-7-5-4-6-8-19)11-21(32)13-25-24(15-28)23-10-9-22(14-26(23)35-25)34-27(33)29-16-20-12-18(2)30-31(20)3/h4-8,12,17,22H,9-11,13-14,16H2,1-3H3,(H,29,33)
InChIKeyRRGYYXKVDVPAGG-UHFFFAOYSA-N
MW490.63 g/mol
LogP4.75
Rot. Bonds8

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

[3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate (PubChem CID 58152161) 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-[(2,5-dimethylpyrazol-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-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate
PubChem CID58152161
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-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate
SMILESCc1cc(CNC(=O)OC2CCc3c(sc(CC(=O)CC(C)c4ccccc4)c3C#N)C2)n(C)n1
InChIInChI=1S/C27H30N4O3S/c1-17(19-7-5-4-6-8-19)11-21(32)13-25-24(15-28)23-10-9-22(14-26(23)35-25)34-27(33)29-16-20-12-18(2)30-31(20)3/h4-8,12,17,22H,9-11,13-14,16H2,1-3H3,(H,29,33)
InChIKeyRRGYYXKVDVPAGG-UHFFFAOYSA-N
XLogP4.75
TPSA97.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.63
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

[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-(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-[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-(2-oxo-4-pyridin-2-ylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(1,3-dimethylpyrazol-4-yl)methyl]carbamate
CID 58152215
[3-cyano-2-(2-oxo-4-pyridin-2-ylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(5-methyl-1H-pyrazol-4-yl)methyl]carbamate
CID 58152264
[3-cyano-2-[4-(3-methoxyphenyl)-2-oxopentyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2-ethylpyrazol-3-yl)methyl]carbamate
CID 58152279
[3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2-methylpyrazol-3-yl)methyl]carbamate
CID 58152286
[3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[1-(2-methylpyrazol-3-yl)ethyl]carbamate
CID 58152309
[3-cyano-2-[4-(3-methoxyphenyl)-2-oxopentyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2-methylpyrazol-3-yl)methyl]carbamate
CID 58152362

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-[(2,5-dimethylpyrazol-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-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate (CID 58152161) is [3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2,5-dimethylpyrazol-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-[(2,5-dimethylpyrazol-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-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate is Cc1cc(CNC(=O)OC2CCc3c(sc(CC(=O)CC(C)c4ccccc4)c3C#N)C2)n(C)n1.
What is the InChIKey of [3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate?
The InChIKey is RRGYYXKVDVPAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3S/c1-17(19-7-5-4-6-8-19)11-21(32)13-25-24(15-28)23-10-9-22(14-26(23)35-25)34-27(33)29-16-20-12-18(2)30-31(20)3/h4-8,12,17,22H,9-11,13-14,16H2,1-3H3,(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-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate?
[3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate has a molecular weight of 490.63 g/mol, XLogP of 4.75, 8 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-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate is sourced from PubChem (CID 58152161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).