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

C28H33N5O4S — CID 58152162

IUPAC[3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(1,3-dimethylpyrazol-4-yl)methyl]carbamate
SMILESCCOc1ccccc1CCC(=O)Nc1sc2c(c1C#N)CCC(COC(=O)NCc1cn(C)nc1C)C2
InChIInChI=1S/C28H33N5O4S/c1-4-36-24-8-6-5-7-20(24)10-12-26(34)31-27-23(14-29)22-11-9-19(13-25(22)38-27)17-37-28(35)30-15-21-16-33(3)32-18(21)2/h5-8,16,19H,4,9-13,15,17H2,1-3H3,(H,30,35)(H,31,34)
InChIKeyAXVYZAXGBPEJRC-UHFFFAOYSA-N
MW535.67 g/mol
LogP4.66
Rot. Bonds10

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

[3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(1,3-dimethylpyrazol-4-yl)methyl]carbamate (PubChem CID 58152162) has the molecular formula C28H33N5O4S and a molecular weight of 535.67 g/mol. Its IUPAC name is [3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(1,3-dimethylpyrazol-4-yl)methyl]carbamate.

Molecular Properties

Compound Name[3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(1,3-dimethylpyrazol-4-yl)methyl]carbamate
PubChem CID58152162
Molecular FormulaC28H33N5O4S
Molecular Weight535.67 g/mol
Exact Mass535.23
IUPAC Name[3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(1,3-dimethylpyrazol-4-yl)methyl]carbamate
SMILESCCOc1ccccc1CCC(=O)Nc1sc2c(c1C#N)CCC(COC(=O)NCc1cn(C)nc1C)C2
InChIInChI=1S/C28H33N5O4S/c1-4-36-24-8-6-5-7-20(24)10-12-26(34)31-27-23(14-29)22-11-9-19(13-25(22)38-27)17-37-28(35)30-15-21-16-33(3)32-18(21)2/h5-8,16,19H,4,9-13,15,17H2,1-3H3,(H,30,35)(H,31,34)
InChIKeyAXVYZAXGBPEJRC-UHFFFAOYSA-N
XLogP4.66
TPSA118.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.67
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 178318014
CID 178318014
CID 1510168
CID 1510168
CID 24797330
CID 24797330
CID 24797331
CID 24797331
CID 24797494
CID 24797494
CID 24797497
CID 24797497
CID 24797587
CID 24797587
CID 58152095
CID 58152095
CID 58152100
CID 58152100
CID 58152188
CID 58152188
CID 58152195
CID 58152195
CID 58152199
CID 58152199

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]methyl N-[(1,3-dimethylpyrazol-4-yl)methyl]carbamate?
The IUPAC name of [3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(1,3-dimethylpyrazol-4-yl)methyl]carbamate (CID 58152162) is [3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(1,3-dimethylpyrazol-4-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]methyl N-[(1,3-dimethylpyrazol-4-yl)methyl]carbamate?
The canonical SMILES for [3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(1,3-dimethylpyrazol-4-yl)methyl]carbamate is CCOc1ccccc1CCC(=O)Nc1sc2c(c1C#N)CCC(COC(=O)NCc1cn(C)nc1C)C2.
What is the InChIKey of [3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(1,3-dimethylpyrazol-4-yl)methyl]carbamate?
The InChIKey is AXVYZAXGBPEJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O4S/c1-4-36-24-8-6-5-7-20(24)10-12-26(34)31-27-23(14-29)22-11-9-19(13-25(22)38-27)17-37-28(35)30-15-21-16-33(3)32-18(21)2/h5-8,16,19H,4,9-13,15,17H2,1-3H3,(H,30,35)(H,31,34).
What are the key properties of [3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(1,3-dimethylpyrazol-4-yl)methyl]carbamate?
[3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(1,3-dimethylpyrazol-4-yl)methyl]carbamate has a molecular weight of 535.67 g/mol, XLogP of 4.66, 10 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]methyl N-[(1,3-dimethylpyrazol-4-yl)methyl]carbamate is sourced from PubChem (CID 58152162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).