2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-(thiophen-2-ylmethylamino)acetonitrile

C17H18N2OS — CID 64509506

IUPAC2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-(thiophen-2-ylmethylamino)acetonitrile
SMILESCC1(C)Cc2cccc(C(C#N)NCc3cccs3)c2O1
InChIInChI=1S/C17H18N2OS/c1-17(2)9-12-5-3-7-14(16(12)20-17)15(10-18)19-11-13-6-4-8-21-13/h3-8,15,19H,9,11H2,1-2H3
InChIKeyMXUHYSODZJKNOH-UHFFFAOYSA-N
MW298.41 g/mol
LogP3.82
Rot. Bonds4

About 2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-(thiophen-2-ylmethylamino)acetonitrile

2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-(thiophen-2-ylmethylamino)acetonitrile (PubChem CID 64509506) has the molecular formula C17H18N2OS and a molecular weight of 298.41 g/mol. Its IUPAC name is 2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-(thiophen-2-ylmethylamino)acetonitrile.

Molecular Properties

Compound Name2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-(thiophen-2-ylmethylamino)acetonitrile
PubChem CID64509506
Molecular FormulaC17H18N2OS
Molecular Weight298.41 g/mol
Exact Mass298.11
IUPAC Name2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-(thiophen-2-ylmethylamino)acetonitrile
SMILESCC1(C)Cc2cccc(C(C#N)NCc3cccs3)c2O1
InChIInChI=1S/C17H18N2OS/c1-17(2)9-12-5-3-7-14(16(12)20-17)15(10-18)19-11-13-6-4-8-21-13/h3-8,15,19H,9,11H2,1-2H3
InChIKeyMXUHYSODZJKNOH-UHFFFAOYSA-N
XLogP3.82
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-(2-methylpropylamino)acetonitrile
CID 64509300
2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-(3-hydroxypropylamino)acetonitrile
CID 64507716
2-(2-ethylphenyl)-2-(thiophen-2-ylmethylamino)acetonitrile
CID 62415861
2-(diethylamino)-2-(2,2-dimethyl-3H-1-benzofuran-7-yl)acetonitrile
CID 64509980
2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-thiomorpholin-4-ylethanamine
CID 64509072
2-(2,5-difluorophenyl)-2-(thiophen-2-ylmethylamino)acetonitrile
CID 54887054
2-(4-tert-butylphenyl)-2-(thiophen-2-ylmethylamino)acetonitrile
CID 61005238
2-(5-bromo-2-fluorophenyl)-2-(thiophen-2-ylmethylamino)acetonitrile
CID 54887098
2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-(1,4-thiazepan-4-yl)ethanamine
CID 64509496
2-(3,5-difluorophenyl)-2-(thiophen-2-ylmethylamino)acetonitrile
CID 106528833
2-(1-methyl-2,3-dihydroindol-5-yl)-2-(thiophen-2-ylmethylamino)acetonitrile
CID 62095168
2-(2-chloro-6-methoxyphenyl)-2-(thiophen-2-ylmethylamino)acetonitrile
CID 104816461

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-(thiophen-2-ylmethylamino)acetonitrile?
The IUPAC name of 2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-(thiophen-2-ylmethylamino)acetonitrile (CID 64509506) is 2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-(thiophen-2-ylmethylamino)acetonitrile.
What is the SMILES notation for 2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-(thiophen-2-ylmethylamino)acetonitrile?
The canonical SMILES for 2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-(thiophen-2-ylmethylamino)acetonitrile is CC1(C)Cc2cccc(C(C#N)NCc3cccs3)c2O1.
What is the InChIKey of 2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-(thiophen-2-ylmethylamino)acetonitrile?
The InChIKey is MXUHYSODZJKNOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2OS/c1-17(2)9-12-5-3-7-14(16(12)20-17)15(10-18)19-11-13-6-4-8-21-13/h3-8,15,19H,9,11H2,1-2H3.
What are the key properties of 2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-(thiophen-2-ylmethylamino)acetonitrile?
2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-(thiophen-2-ylmethylamino)acetonitrile has a molecular weight of 298.41 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-(thiophen-2-ylmethylamino)acetonitrile is sourced from PubChem (CID 64509506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).