N-[5-(1,3-benzodioxol-5-ylmethyl)-3-cyano-4-methylthiophen-2-yl]-2,2-diphenylacetamide

C28H22N2O3S — CID 4279402

IUPACN-[5-(1,3-benzodioxol-5-ylmethyl)-3-cyano-4-methylthiophen-2-yl]-2,2-diphenylacetamide
SMILESCc1c(Cc2ccc3c(c2)OCO3)sc(NC(=O)C(c2ccccc2)c2ccccc2)c1C#N
InChIInChI=1S/C28H22N2O3S/c1-18-22(16-29)28(34-25(18)15-19-12-13-23-24(14-19)33-17-32-23)30-27(31)26(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-14,26H,15,17H2,1H3,(H,30,31)
InChIKeyWKEAYTGARZCVIH-UHFFFAOYSA-N
MW466.56 g/mol
LogP6.02
Rot. Bonds6

About N-[5-(1,3-benzodioxol-5-ylmethyl)-3-cyano-4-methylthiophen-2-yl]-2,2-diphenylacetamide

N-[5-(1,3-benzodioxol-5-ylmethyl)-3-cyano-4-methylthiophen-2-yl]-2,2-diphenylacetamide (PubChem CID 4279402) has the molecular formula C28H22N2O3S and a molecular weight of 466.56 g/mol. Its IUPAC name is N-[5-(1,3-benzodioxol-5-ylmethyl)-3-cyano-4-methylthiophen-2-yl]-2,2-diphenylacetamide.

Molecular Properties

Compound NameN-[5-(1,3-benzodioxol-5-ylmethyl)-3-cyano-4-methylthiophen-2-yl]-2,2-diphenylacetamide
PubChem CID4279402
Molecular FormulaC28H22N2O3S
Molecular Weight466.56 g/mol
Exact Mass466.14
IUPAC NameN-[5-(1,3-benzodioxol-5-ylmethyl)-3-cyano-4-methylthiophen-2-yl]-2,2-diphenylacetamide
SMILESCc1c(Cc2ccc3c(c2)OCO3)sc(NC(=O)C(c2ccccc2)c2ccccc2)c1C#N
InChIInChI=1S/C28H22N2O3S/c1-18-22(16-29)28(34-25(18)15-19-12-13-23-24(14-19)33-17-32-23)30-27(31)26(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-14,26H,15,17H2,1H3,(H,30,31)
InChIKeyWKEAYTGARZCVIH-UHFFFAOYSA-N
XLogP6.02
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.56
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-(1,3-benzodioxol-5-ylmethyl)-3-cyano-4-methylthiophen-2-yl]-2,2-diphenylacetamide?
The IUPAC name of N-[5-(1,3-benzodioxol-5-ylmethyl)-3-cyano-4-methylthiophen-2-yl]-2,2-diphenylacetamide (CID 4279402) is N-[5-(1,3-benzodioxol-5-ylmethyl)-3-cyano-4-methylthiophen-2-yl]-2,2-diphenylacetamide.
What is the SMILES notation for N-[5-(1,3-benzodioxol-5-ylmethyl)-3-cyano-4-methylthiophen-2-yl]-2,2-diphenylacetamide?
The canonical SMILES for N-[5-(1,3-benzodioxol-5-ylmethyl)-3-cyano-4-methylthiophen-2-yl]-2,2-diphenylacetamide is Cc1c(Cc2ccc3c(c2)OCO3)sc(NC(=O)C(c2ccccc2)c2ccccc2)c1C#N.
What is the InChIKey of N-[5-(1,3-benzodioxol-5-ylmethyl)-3-cyano-4-methylthiophen-2-yl]-2,2-diphenylacetamide?
The InChIKey is WKEAYTGARZCVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N2O3S/c1-18-22(16-29)28(34-25(18)15-19-12-13-23-24(14-19)33-17-32-23)30-27(31)26(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-14,26H,15,17H2,1H3,(H,30,31).
What are the key properties of N-[5-(1,3-benzodioxol-5-ylmethyl)-3-cyano-4-methylthiophen-2-yl]-2,2-diphenylacetamide?
N-[5-(1,3-benzodioxol-5-ylmethyl)-3-cyano-4-methylthiophen-2-yl]-2,2-diphenylacetamide has a molecular weight of 466.56 g/mol, XLogP of 6.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1,3-benzodioxol-5-ylmethyl)-3-cyano-4-methylthiophen-2-yl]-2,2-diphenylacetamide is sourced from PubChem (CID 4279402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).