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

C27H31N5O4S — CID 58152206

IUPAC[3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate
SMILESCCOc1ccccc1CCC(=O)Nc1sc2c(c1C#N)CCC(OC(=O)NCc1cc(C)nn1C)C2
InChIInChI=1S/C27H31N5O4S/c1-4-35-23-8-6-5-7-18(23)9-12-25(33)30-26-22(15-28)21-11-10-20(14-24(21)37-26)36-27(34)29-16-19-13-17(2)31-32(19)3/h5-8,13,20H,4,9-12,14,16H2,1-3H3,(H,29,34)(H,30,33)
InChIKeyCICFMHRTSRHBJL-UHFFFAOYSA-N
MW521.64 g/mol
LogP4.42
Rot. Bonds9

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

[3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate (PubChem CID 58152206) has the molecular formula C27H31N5O4S and a molecular weight of 521.64 g/mol. Its IUPAC name is [3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate.

Molecular Properties

Compound Name[3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate
PubChem CID58152206
Molecular FormulaC27H31N5O4S
Molecular Weight521.64 g/mol
Exact Mass521.21
IUPAC Name[3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate
SMILESCCOc1ccccc1CCC(=O)Nc1sc2c(c1C#N)CCC(OC(=O)NCc1cc(C)nn1C)C2
InChIInChI=1S/C27H31N5O4S/c1-4-35-23-8-6-5-7-18(23)9-12-25(33)30-26-22(15-28)21-11-10-20(14-24(21)37-26)36-27(34)29-16-19-13-17(2)31-32(19)3/h5-8,13,20H,4,9-12,14,16H2,1-3H3,(H,29,34)(H,30,33)
InChIKeyCICFMHRTSRHBJL-UHFFFAOYSA-N
XLogP4.42
TPSA118.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.64
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate?
The IUPAC name of [3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate (CID 58152206) is [3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-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-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate?
The canonical SMILES for [3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate is CCOc1ccccc1CCC(=O)Nc1sc2c(c1C#N)CCC(OC(=O)NCc1cc(C)nn1C)C2.
What is the InChIKey of [3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate?
The InChIKey is CICFMHRTSRHBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O4S/c1-4-35-23-8-6-5-7-18(23)9-12-25(33)30-26-22(15-28)21-11-10-20(14-24(21)37-26)36-27(34)29-16-19-13-17(2)31-32(19)3/h5-8,13,20H,4,9-12,14,16H2,1-3H3,(H,29,34)(H,30,33).
What are the key properties of [3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate?
[3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate has a molecular weight of 521.64 g/mol, XLogP of 4.42, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate is sourced from PubChem (CID 58152206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).