N-(4-tert-butylphenyl)-5-(pyridin-4-ylmethylsulfanyl)thiophene-2-carboxamide

C21H22N2OS2 — CID 23093806

IUPACN-(4-tert-butylphenyl)-5-(pyridin-4-ylmethylsulfanyl)thiophene-2-carboxamide
SMILESCC(C)(C)c1ccc(NC(=O)c2ccc(SCc3ccncc3)s2)cc1
InChIInChI=1S/C21H22N2OS2/c1-21(2,3)16-4-6-17(7-5-16)23-20(24)18-8-9-19(26-18)25-14-15-10-12-22-13-11-15/h4-13H,14H2,1-3H3,(H,23,24)
InChIKeyMYLKXMGWDFAMMK-UHFFFAOYSA-N
MW382.55 g/mol
LogP5.99
Rot. Bonds5

About N-(4-tert-butylphenyl)-5-(pyridin-4-ylmethylsulfanyl)thiophene-2-carboxamide

N-(4-tert-butylphenyl)-5-(pyridin-4-ylmethylsulfanyl)thiophene-2-carboxamide (PubChem CID 23093806) has the molecular formula C21H22N2OS2 and a molecular weight of 382.55 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-5-(pyridin-4-ylmethylsulfanyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-5-(pyridin-4-ylmethylsulfanyl)thiophene-2-carboxamide
PubChem CID23093806
Molecular FormulaC21H22N2OS2
Molecular Weight382.55 g/mol
Exact Mass382.12
IUPAC NameN-(4-tert-butylphenyl)-5-(pyridin-4-ylmethylsulfanyl)thiophene-2-carboxamide
SMILESCC(C)(C)c1ccc(NC(=O)c2ccc(SCc3ccncc3)s2)cc1
InChIInChI=1S/C21H22N2OS2/c1-21(2,3)16-4-6-17(7-5-16)23-20(24)18-8-9-19(26-18)25-14-15-10-12-22-13-11-15/h4-13H,14H2,1-3H3,(H,23,24)
InChIKeyMYLKXMGWDFAMMK-UHFFFAOYSA-N
XLogP5.99
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.55
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-5-(pyridin-4-ylmethylsulfanyl)thiophene-2-carboxamide?
The IUPAC name of N-(4-tert-butylphenyl)-5-(pyridin-4-ylmethylsulfanyl)thiophene-2-carboxamide (CID 23093806) is N-(4-tert-butylphenyl)-5-(pyridin-4-ylmethylsulfanyl)thiophene-2-carboxamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-5-(pyridin-4-ylmethylsulfanyl)thiophene-2-carboxamide?
The canonical SMILES for N-(4-tert-butylphenyl)-5-(pyridin-4-ylmethylsulfanyl)thiophene-2-carboxamide is CC(C)(C)c1ccc(NC(=O)c2ccc(SCc3ccncc3)s2)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-5-(pyridin-4-ylmethylsulfanyl)thiophene-2-carboxamide?
The InChIKey is MYLKXMGWDFAMMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2OS2/c1-21(2,3)16-4-6-17(7-5-16)23-20(24)18-8-9-19(26-18)25-14-15-10-12-22-13-11-15/h4-13H,14H2,1-3H3,(H,23,24).
What are the key properties of N-(4-tert-butylphenyl)-5-(pyridin-4-ylmethylsulfanyl)thiophene-2-carboxamide?
N-(4-tert-butylphenyl)-5-(pyridin-4-ylmethylsulfanyl)thiophene-2-carboxamide has a molecular weight of 382.55 g/mol, XLogP of 5.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-5-(pyridin-4-ylmethylsulfanyl)thiophene-2-carboxamide is sourced from PubChem (CID 23093806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).