butyl N-[5-(2-methylpropyl)-3-[3-[(2-thiophen-3-ylimidazol-1-yl)methyl]phenyl]thiophen-2-yl]sulfonylcarbamate

C27H31N3O4S3 — CID 67133334

IUPACbutyl N-[5-(2-methylpropyl)-3-[3-[(2-thiophen-3-ylimidazol-1-yl)methyl]phenyl]thiophen-2-yl]sulfonylcarbamate
SMILESCCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(Cn2ccnc2-c2ccsc2)c1
InChIInChI=1S/C27H31N3O4S3/c1-4-5-12-34-27(31)29-37(32,33)26-24(16-23(36-26)14-19(2)3)21-8-6-7-20(15-21)17-30-11-10-28-25(30)22-9-13-35-18-22/h6-11,13,15-16,18-19H,4-5,12,14,17H2,1-3H3,(H,29,31)
InChIKeySHYMMPHAJQUBBP-UHFFFAOYSA-N
MW557.76 g/mol
LogP6.80
Rot. Bonds11

About butyl N-[5-(2-methylpropyl)-3-[3-[(2-thiophen-3-ylimidazol-1-yl)methyl]phenyl]thiophen-2-yl]sulfonylcarbamate

butyl N-[5-(2-methylpropyl)-3-[3-[(2-thiophen-3-ylimidazol-1-yl)methyl]phenyl]thiophen-2-yl]sulfonylcarbamate (PubChem CID 67133334) has the molecular formula C27H31N3O4S3 and a molecular weight of 557.76 g/mol. Its IUPAC name is butyl N-[5-(2-methylpropyl)-3-[3-[(2-thiophen-3-ylimidazol-1-yl)methyl]phenyl]thiophen-2-yl]sulfonylcarbamate.

Molecular Properties

Compound Namebutyl N-[5-(2-methylpropyl)-3-[3-[(2-thiophen-3-ylimidazol-1-yl)methyl]phenyl]thiophen-2-yl]sulfonylcarbamate
PubChem CID67133334
Molecular FormulaC27H31N3O4S3
Molecular Weight557.76 g/mol
Exact Mass557.15
IUPAC Namebutyl N-[5-(2-methylpropyl)-3-[3-[(2-thiophen-3-ylimidazol-1-yl)methyl]phenyl]thiophen-2-yl]sulfonylcarbamate
SMILESCCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(Cn2ccnc2-c2ccsc2)c1
InChIInChI=1S/C27H31N3O4S3/c1-4-5-12-34-27(31)29-37(32,33)26-24(16-23(36-26)14-19(2)3)21-8-6-7-20(15-21)17-30-11-10-28-25(30)22-9-13-35-18-22/h6-11,13,15-16,18-19H,4-5,12,14,17H2,1-3H3,(H,29,31)
InChIKeySHYMMPHAJQUBBP-UHFFFAOYSA-N
XLogP6.80
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.76
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[3-[(2-thiophen-3-ylimidazol-1-yl)methyl]phenyl]thiophen-2-yl]sulfonylcarbamate?
The IUPAC name of butyl N-[5-(2-methylpropyl)-3-[3-[(2-thiophen-3-ylimidazol-1-yl)methyl]phenyl]thiophen-2-yl]sulfonylcarbamate (CID 67133334) is butyl N-[5-(2-methylpropyl)-3-[3-[(2-thiophen-3-ylimidazol-1-yl)methyl]phenyl]thiophen-2-yl]sulfonylcarbamate.
What is the SMILES notation for butyl N-[5-(2-methylpropyl)-3-[3-[(2-thiophen-3-ylimidazol-1-yl)methyl]phenyl]thiophen-2-yl]sulfonylcarbamate?
The canonical SMILES for butyl N-[5-(2-methylpropyl)-3-[3-[(2-thiophen-3-ylimidazol-1-yl)methyl]phenyl]thiophen-2-yl]sulfonylcarbamate is CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(Cn2ccnc2-c2ccsc2)c1.
What is the InChIKey of butyl N-[5-(2-methylpropyl)-3-[3-[(2-thiophen-3-ylimidazol-1-yl)methyl]phenyl]thiophen-2-yl]sulfonylcarbamate?
The InChIKey is SHYMMPHAJQUBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4S3/c1-4-5-12-34-27(31)29-37(32,33)26-24(16-23(36-26)14-19(2)3)21-8-6-7-20(15-21)17-30-11-10-28-25(30)22-9-13-35-18-22/h6-11,13,15-16,18-19H,4-5,12,14,17H2,1-3H3,(H,29,31).
What are the key properties of butyl N-[5-(2-methylpropyl)-3-[3-[(2-thiophen-3-ylimidazol-1-yl)methyl]phenyl]thiophen-2-yl]sulfonylcarbamate?
butyl N-[5-(2-methylpropyl)-3-[3-[(2-thiophen-3-ylimidazol-1-yl)methyl]phenyl]thiophen-2-yl]sulfonylcarbamate has a molecular weight of 557.76 g/mol, XLogP of 6.80, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[5-(2-methylpropyl)-3-[3-[(2-thiophen-3-ylimidazol-1-yl)methyl]phenyl]thiophen-2-yl]sulfonylcarbamate is sourced from PubChem (CID 67133334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).