[3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-2,3,4,5,6,7-hexahydro-1-benzothiophen-6-yl]methyl N-(2-methoxyethyl)carbamate

C24H31N3O5S — CID 70794918

IUPAC[3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-2,3,4,5,6,7-hexahydro-1-benzothiophen-6-yl]methyl N-(2-methoxyethyl)carbamate
SMILESCOCCNC(=O)OCC1CCC2=C(C1)SC(NC(=O)CCc1cccc(OC)c1)C2C#N
InChIInChI=1S/C24H31N3O5S/c1-30-11-10-26-24(29)32-15-17-6-8-19-20(14-25)23(33-21(19)13-17)27-22(28)9-7-16-4-3-5-18(12-16)31-2/h3-5,12,17,20,23H,6-11,13,15H2,1-2H3,(H,26,29)(H,27,28)
InChIKeyZLUYZEVNPFTCGR-UHFFFAOYSA-N
MW473.60 g/mol
LogP3.38
Rot. Bonds10

About [3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-2,3,4,5,6,7-hexahydro-1-benzothiophen-6-yl]methyl N-(2-methoxyethyl)carbamate

[3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-2,3,4,5,6,7-hexahydro-1-benzothiophen-6-yl]methyl N-(2-methoxyethyl)carbamate (PubChem CID 70794918) has the molecular formula C24H31N3O5S and a molecular weight of 473.60 g/mol. Its IUPAC name is [3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-2,3,4,5,6,7-hexahydro-1-benzothiophen-6-yl]methyl N-(2-methoxyethyl)carbamate.

Molecular Properties

Compound Name[3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-2,3,4,5,6,7-hexahydro-1-benzothiophen-6-yl]methyl N-(2-methoxyethyl)carbamate
PubChem CID70794918
Molecular FormulaC24H31N3O5S
Molecular Weight473.60 g/mol
Exact Mass473.20
IUPAC Name[3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-2,3,4,5,6,7-hexahydro-1-benzothiophen-6-yl]methyl N-(2-methoxyethyl)carbamate
SMILESCOCCNC(=O)OCC1CCC2=C(C1)SC(NC(=O)CCc1cccc(OC)c1)C2C#N
InChIInChI=1S/C24H31N3O5S/c1-30-11-10-26-24(29)32-15-17-6-8-19-20(14-25)23(33-21(19)13-17)27-22(28)9-7-16-4-3-5-18(12-16)31-2/h3-5,12,17,20,23H,6-11,13,15H2,1-2H3,(H,26,29)(H,27,28)
InChIKeyZLUYZEVNPFTCGR-UHFFFAOYSA-N
XLogP3.38
TPSA109.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-2,3,4,5,6,7-hexahydro-1-benzothiophen-6-yl]methyl N-(2-methoxyethyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-2,3,4,5,6,7-hexahydro-1-benzothiophen-6-yl]methyl N-(2-methoxyethyl)carbamate?
The IUPAC name of [3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-2,3,4,5,6,7-hexahydro-1-benzothiophen-6-yl]methyl N-(2-methoxyethyl)carbamate (CID 70794918) is [3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-2,3,4,5,6,7-hexahydro-1-benzothiophen-6-yl]methyl N-(2-methoxyethyl)carbamate.
What is the SMILES notation for [3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-2,3,4,5,6,7-hexahydro-1-benzothiophen-6-yl]methyl N-(2-methoxyethyl)carbamate?
The canonical SMILES for [3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-2,3,4,5,6,7-hexahydro-1-benzothiophen-6-yl]methyl N-(2-methoxyethyl)carbamate is COCCNC(=O)OCC1CCC2=C(C1)SC(NC(=O)CCc1cccc(OC)c1)C2C#N.
What is the InChIKey of [3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-2,3,4,5,6,7-hexahydro-1-benzothiophen-6-yl]methyl N-(2-methoxyethyl)carbamate?
The InChIKey is ZLUYZEVNPFTCGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O5S/c1-30-11-10-26-24(29)32-15-17-6-8-19-20(14-25)23(33-21(19)13-17)27-22(28)9-7-16-4-3-5-18(12-16)31-2/h3-5,12,17,20,23H,6-11,13,15H2,1-2H3,(H,26,29)(H,27,28).
What are the key properties of [3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-2,3,4,5,6,7-hexahydro-1-benzothiophen-6-yl]methyl N-(2-methoxyethyl)carbamate?
[3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-2,3,4,5,6,7-hexahydro-1-benzothiophen-6-yl]methyl N-(2-methoxyethyl)carbamate has a molecular weight of 473.60 g/mol, XLogP of 3.38, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-2,3,4,5,6,7-hexahydro-1-benzothiophen-6-yl]methyl N-(2-methoxyethyl)carbamate is sourced from PubChem (CID 70794918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).