butyl N-[3-[6-(imidazol-1-ylmethyl)-3-pyridinyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate

C22H28N4O4S2 — CID 169228545

IUPACbutyl N-[3-[6-(imidazol-1-ylmethyl)-3-pyridinyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate
SMILESCCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2ccnc2)nc1
InChIInChI=1S/C22H28N4O4S2/c1-4-5-10-30-22(27)25-32(28,29)21-20(12-19(31-21)11-16(2)3)17-6-7-18(24-13-17)14-26-9-8-23-15-26/h6-9,12-13,15-16H,4-5,10-11,14H2,1-3H3,(H,25,27)
InChIKeyPWRSRZMWOMCBRI-UHFFFAOYSA-N
MW476.62 g/mol
LogP4.47
Rot. Bonds10

About butyl N-[3-[6-(imidazol-1-ylmethyl)-3-pyridinyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate

butyl N-[3-[6-(imidazol-1-ylmethyl)-3-pyridinyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate (PubChem CID 169228545) has the molecular formula C22H28N4O4S2 and a molecular weight of 476.62 g/mol. Its IUPAC name is butyl N-[3-[6-(imidazol-1-ylmethyl)-3-pyridinyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate.

Molecular Properties

Compound Namebutyl N-[3-[6-(imidazol-1-ylmethyl)-3-pyridinyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate
PubChem CID169228545
Molecular FormulaC22H28N4O4S2
Molecular Weight476.62 g/mol
Exact Mass476.16
IUPAC Namebutyl N-[3-[6-(imidazol-1-ylmethyl)-3-pyridinyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate
SMILESCCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2ccnc2)nc1
InChIInChI=1S/C22H28N4O4S2/c1-4-5-10-30-22(27)25-32(28,29)21-20(12-19(31-21)11-16(2)3)17-6-7-18(24-13-17)14-26-9-8-23-15-26/h6-9,12-13,15-16H,4-5,10-11,14H2,1-3H3,(H,25,27)
InChIKeyPWRSRZMWOMCBRI-UHFFFAOYSA-N
XLogP4.47
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 54.47
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-[3-[6-(imidazol-1-ylmethyl)-3-pyridinyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate?
The IUPAC name of butyl N-[3-[6-(imidazol-1-ylmethyl)-3-pyridinyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate (CID 169228545) is butyl N-[3-[6-(imidazol-1-ylmethyl)-3-pyridinyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate.
What is the SMILES notation for butyl N-[3-[6-(imidazol-1-ylmethyl)-3-pyridinyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate?
The canonical SMILES for butyl N-[3-[6-(imidazol-1-ylmethyl)-3-pyridinyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate is CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2ccnc2)nc1.
What is the InChIKey of butyl N-[3-[6-(imidazol-1-ylmethyl)-3-pyridinyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate?
The InChIKey is PWRSRZMWOMCBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4S2/c1-4-5-10-30-22(27)25-32(28,29)21-20(12-19(31-21)11-16(2)3)17-6-7-18(24-13-17)14-26-9-8-23-15-26/h6-9,12-13,15-16H,4-5,10-11,14H2,1-3H3,(H,25,27).
What are the key properties of butyl N-[3-[6-(imidazol-1-ylmethyl)-3-pyridinyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate?
butyl N-[3-[6-(imidazol-1-ylmethyl)-3-pyridinyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate has a molecular weight of 476.62 g/mol, XLogP of 4.47, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[3-[6-(imidazol-1-ylmethyl)-3-pyridinyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate is sourced from PubChem (CID 169228545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).