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

C24H34N2O5S2 — CID 11409313

IUPACbutyl N-[3-[4-[[acetyl(ethyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate
SMILESCCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CN(CC)C(C)=O)cc1
InChIInChI=1S/C24H34N2O5S2/c1-6-8-13-31-24(28)25-33(29,30)23-22(15-21(32-23)14-17(3)4)20-11-9-19(10-12-20)16-26(7-2)18(5)27/h9-12,15,17H,6-8,13-14,16H2,1-5H3,(H,25,28)
InChIKeyCTCMEFFRSWHWBA-UHFFFAOYSA-N
MW494.68 g/mol
LogP5.20
Rot. Bonds11

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

butyl N-[3-[4-[[acetyl(ethyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate (PubChem CID 11409313) has the molecular formula C24H34N2O5S2 and a molecular weight of 494.68 g/mol. Its IUPAC name is butyl N-[3-[4-[[acetyl(ethyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate.

Molecular Properties

Compound Namebutyl N-[3-[4-[[acetyl(ethyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate
PubChem CID11409313
Molecular FormulaC24H34N2O5S2
Molecular Weight494.68 g/mol
Exact Mass494.19
IUPAC Namebutyl N-[3-[4-[[acetyl(ethyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate
SMILESCCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CN(CC)C(C)=O)cc1
InChIInChI=1S/C24H34N2O5S2/c1-6-8-13-31-24(28)25-33(29,30)23-22(15-21(32-23)14-17(3)4)20-11-9-19(10-12-20)16-26(7-2)18(5)27/h9-12,15,17H,6-8,13-14,16H2,1-5H3,(H,25,28)
InChIKeyCTCMEFFRSWHWBA-UHFFFAOYSA-N
XLogP5.20
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.68
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl N-[3-[4-[[acetyl(ethyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate?
The IUPAC name of butyl N-[3-[4-[[acetyl(ethyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate (CID 11409313) is butyl N-[3-[4-[[acetyl(ethyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate.
What is the SMILES notation for butyl N-[3-[4-[[acetyl(ethyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate?
The canonical SMILES for butyl N-[3-[4-[[acetyl(ethyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate is CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CN(CC)C(C)=O)cc1.
What is the InChIKey of butyl N-[3-[4-[[acetyl(ethyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate?
The InChIKey is CTCMEFFRSWHWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O5S2/c1-6-8-13-31-24(28)25-33(29,30)23-22(15-21(32-23)14-17(3)4)20-11-9-19(10-12-20)16-26(7-2)18(5)27/h9-12,15,17H,6-8,13-14,16H2,1-5H3,(H,25,28).
What are the key properties of butyl N-[3-[4-[[acetyl(ethyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate?
butyl N-[3-[4-[[acetyl(ethyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate has a molecular weight of 494.68 g/mol, XLogP of 5.20, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[3-[4-[[acetyl(ethyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate is sourced from PubChem (CID 11409313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).