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

C24H29NO4S3 — CID 10051309

IUPACbutyl N-[5-(2-methylpropyl)-3-[4-(thiophen-3-ylmethyl)phenyl]thiophen-2-yl]sulfonylcarbamate
SMILESCCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cc2ccsc2)cc1
InChIInChI=1S/C24H29NO4S3/c1-4-5-11-29-24(26)25-32(27,28)23-22(15-21(31-23)13-17(2)3)20-8-6-18(7-9-20)14-19-10-12-30-16-19/h6-10,12,15-17H,4-5,11,13-14H2,1-3H3,(H,25,26)
InChIKeyCUYVPDWATVUSCU-UHFFFAOYSA-N
MW491.70 g/mol
LogP6.48
Rot. Bonds10

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

butyl N-[5-(2-methylpropyl)-3-[4-(thiophen-3-ylmethyl)phenyl]thiophen-2-yl]sulfonylcarbamate (PubChem CID 10051309) has the molecular formula C24H29NO4S3 and a molecular weight of 491.70 g/mol. Its IUPAC name is butyl N-[5-(2-methylpropyl)-3-[4-(thiophen-3-ylmethyl)phenyl]thiophen-2-yl]sulfonylcarbamate.

Molecular Properties

Compound Namebutyl N-[5-(2-methylpropyl)-3-[4-(thiophen-3-ylmethyl)phenyl]thiophen-2-yl]sulfonylcarbamate
PubChem CID10051309
Molecular FormulaC24H29NO4S3
Molecular Weight491.70 g/mol
Exact Mass491.13
IUPAC Namebutyl N-[5-(2-methylpropyl)-3-[4-(thiophen-3-ylmethyl)phenyl]thiophen-2-yl]sulfonylcarbamate
SMILESCCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cc2ccsc2)cc1
InChIInChI=1S/C24H29NO4S3/c1-4-5-11-29-24(26)25-32(27,28)23-22(15-21(31-23)13-17(2)3)20-8-6-18(7-9-20)14-19-10-12-30-16-19/h6-10,12,15-17H,4-5,11,13-14H2,1-3H3,(H,25,26)
InChIKeyCUYVPDWATVUSCU-UHFFFAOYSA-N
XLogP6.48
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.70
LogP ≤ 56.48
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-[5-(2-methylpropyl)-3-[4-(thiophen-3-ylmethyl)phenyl]thiophen-2-yl]sulfonylcarbamate?
The IUPAC name of butyl N-[5-(2-methylpropyl)-3-[4-(thiophen-3-ylmethyl)phenyl]thiophen-2-yl]sulfonylcarbamate (CID 10051309) is butyl N-[5-(2-methylpropyl)-3-[4-(thiophen-3-ylmethyl)phenyl]thiophen-2-yl]sulfonylcarbamate.
What is the SMILES notation for butyl N-[5-(2-methylpropyl)-3-[4-(thiophen-3-ylmethyl)phenyl]thiophen-2-yl]sulfonylcarbamate?
The canonical SMILES for butyl N-[5-(2-methylpropyl)-3-[4-(thiophen-3-ylmethyl)phenyl]thiophen-2-yl]sulfonylcarbamate is CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cc2ccsc2)cc1.
What is the InChIKey of butyl N-[5-(2-methylpropyl)-3-[4-(thiophen-3-ylmethyl)phenyl]thiophen-2-yl]sulfonylcarbamate?
The InChIKey is CUYVPDWATVUSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO4S3/c1-4-5-11-29-24(26)25-32(27,28)23-22(15-21(31-23)13-17(2)3)20-8-6-18(7-9-20)14-19-10-12-30-16-19/h6-10,12,15-17H,4-5,11,13-14H2,1-3H3,(H,25,26).
What are the key properties of butyl N-[5-(2-methylpropyl)-3-[4-(thiophen-3-ylmethyl)phenyl]thiophen-2-yl]sulfonylcarbamate?
butyl N-[5-(2-methylpropyl)-3-[4-(thiophen-3-ylmethyl)phenyl]thiophen-2-yl]sulfonylcarbamate has a molecular weight of 491.70 g/mol, XLogP of 6.48, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[5-(2-methylpropyl)-3-[4-(thiophen-3-ylmethyl)phenyl]thiophen-2-yl]sulfonylcarbamate is sourced from PubChem (CID 10051309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).