butyl N-[3-[4-[[methyl(pentanoyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate

C26H38N2O5S2 — CID 11168408

IUPACbutyl N-[3-[4-[[methyl(pentanoyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate
SMILESCCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CN(C)C(=O)CCCC)cc1
InChIInChI=1S/C26H38N2O5S2/c1-6-8-10-24(29)28(5)18-20-11-13-21(14-12-20)23-17-22(16-19(3)4)34-25(23)35(31,32)27-26(30)33-15-9-7-2/h11-14,17,19H,6-10,15-16,18H2,1-5H3,(H,27,30)
InChIKeyFPSSUMFGXKYIAT-UHFFFAOYSA-N
MW522.73 g/mol
LogP5.98
Rot. Bonds13

About butyl N-[3-[4-[[methyl(pentanoyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate

butyl N-[3-[4-[[methyl(pentanoyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate (PubChem CID 11168408) has the molecular formula C26H38N2O5S2 and a molecular weight of 522.73 g/mol. Its IUPAC name is butyl N-[3-[4-[[methyl(pentanoyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate.

Molecular Properties

Compound Namebutyl N-[3-[4-[[methyl(pentanoyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate
PubChem CID11168408
Molecular FormulaC26H38N2O5S2
Molecular Weight522.73 g/mol
Exact Mass522.22
IUPAC Namebutyl N-[3-[4-[[methyl(pentanoyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate
SMILESCCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CN(C)C(=O)CCCC)cc1
InChIInChI=1S/C26H38N2O5S2/c1-6-8-10-24(29)28(5)18-20-11-13-21(14-12-20)23-17-22(16-19(3)4)34-25(23)35(31,32)27-26(30)33-15-9-7-2/h11-14,17,19H,6-10,15-16,18H2,1-5H3,(H,27,30)
InChIKeyFPSSUMFGXKYIAT-UHFFFAOYSA-N
XLogP5.98
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.73
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze butyl N-[3-[4-[[methyl(pentanoyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of butyl N-[3-[4-[[methyl(pentanoyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate?
The IUPAC name of butyl N-[3-[4-[[methyl(pentanoyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate (CID 11168408) is butyl N-[3-[4-[[methyl(pentanoyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate.
What is the SMILES notation for butyl N-[3-[4-[[methyl(pentanoyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate?
The canonical SMILES for butyl N-[3-[4-[[methyl(pentanoyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate is CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CN(C)C(=O)CCCC)cc1.
What is the InChIKey of butyl N-[3-[4-[[methyl(pentanoyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate?
The InChIKey is FPSSUMFGXKYIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N2O5S2/c1-6-8-10-24(29)28(5)18-20-11-13-21(14-12-20)23-17-22(16-19(3)4)34-25(23)35(31,32)27-26(30)33-15-9-7-2/h11-14,17,19H,6-10,15-16,18H2,1-5H3,(H,27,30).
What are the key properties of butyl N-[3-[4-[[methyl(pentanoyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate?
butyl N-[3-[4-[[methyl(pentanoyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate has a molecular weight of 522.73 g/mol, XLogP of 5.98, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[3-[4-[[methyl(pentanoyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate is sourced from PubChem (CID 11168408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).