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

C28H35N3O5S2 — CID 68946437

IUPACbutyl N-[3-[3-[[acetyl(pyridin-3-ylmethyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate
SMILESCCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(CN(Cc2cccnc2)C(C)=O)c1
InChIInChI=1S/C28H35N3O5S2/c1-5-6-13-36-28(33)30-38(34,35)27-26(16-25(37-27)14-20(2)3)24-11-7-9-22(15-24)18-31(21(4)32)19-23-10-8-12-29-17-23/h7-12,15-17,20H,5-6,13-14,18-19H2,1-4H3,(H,30,33)
InChIKeyNVPPTYQQDLHZSG-UHFFFAOYSA-N
MW557.74 g/mol
LogP5.77
Rot. Bonds12

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

butyl N-[3-[3-[[acetyl(pyridin-3-ylmethyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate (PubChem CID 68946437) has the molecular formula C28H35N3O5S2 and a molecular weight of 557.74 g/mol. Its IUPAC name is butyl N-[3-[3-[[acetyl(pyridin-3-ylmethyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate.

Molecular Properties

Compound Namebutyl N-[3-[3-[[acetyl(pyridin-3-ylmethyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate
PubChem CID68946437
Molecular FormulaC28H35N3O5S2
Molecular Weight557.74 g/mol
Exact Mass557.20
IUPAC Namebutyl N-[3-[3-[[acetyl(pyridin-3-ylmethyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate
SMILESCCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(CN(Cc2cccnc2)C(C)=O)c1
InChIInChI=1S/C28H35N3O5S2/c1-5-6-13-36-28(33)30-38(34,35)27-26(16-25(37-27)14-20(2)3)24-11-7-9-22(15-24)18-31(21(4)32)19-23-10-8-12-29-17-23/h7-12,15-17,20H,5-6,13-14,18-19H2,1-4H3,(H,30,33)
InChIKeyNVPPTYQQDLHZSG-UHFFFAOYSA-N
XLogP5.77
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.74
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[3-[[acetyl(pyridin-3-ylmethyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate?
The IUPAC name of butyl N-[3-[3-[[acetyl(pyridin-3-ylmethyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate (CID 68946437) is butyl N-[3-[3-[[acetyl(pyridin-3-ylmethyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate.
What is the SMILES notation for butyl N-[3-[3-[[acetyl(pyridin-3-ylmethyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate?
The canonical SMILES for butyl N-[3-[3-[[acetyl(pyridin-3-ylmethyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate is CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(CN(Cc2cccnc2)C(C)=O)c1.
What is the InChIKey of butyl N-[3-[3-[[acetyl(pyridin-3-ylmethyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate?
The InChIKey is NVPPTYQQDLHZSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O5S2/c1-5-6-13-36-28(33)30-38(34,35)27-26(16-25(37-27)14-20(2)3)24-11-7-9-22(15-24)18-31(21(4)32)19-23-10-8-12-29-17-23/h7-12,15-17,20H,5-6,13-14,18-19H2,1-4H3,(H,30,33).
What are the key properties of butyl N-[3-[3-[[acetyl(pyridin-3-ylmethyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate?
butyl N-[3-[3-[[acetyl(pyridin-3-ylmethyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate has a molecular weight of 557.74 g/mol, XLogP of 5.77, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[3-[3-[[acetyl(pyridin-3-ylmethyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate is sourced from PubChem (CID 68946437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).