3-methyl-4-(thiophen-2-ylmethylamino)-2,3-dihydrochromene-4-carbonitrile

C16H16N2OS — CID 104524441

IUPAC3-methyl-4-(thiophen-2-ylmethylamino)-2,3-dihydrochromene-4-carbonitrile
SMILESCC1COc2ccccc2C1(C#N)NCc1cccs1
InChIInChI=1S/C16H16N2OS/c1-12-10-19-15-7-3-2-6-14(15)16(12,11-17)18-9-13-5-4-8-20-13/h2-8,12,18H,9-10H2,1H3
InChIKeyDGUXDYNWRRNYRA-UHFFFAOYSA-N
MW284.38 g/mol
LogP3.29
Rot. Bonds3

About 3-methyl-4-(thiophen-2-ylmethylamino)-2,3-dihydrochromene-4-carbonitrile

3-methyl-4-(thiophen-2-ylmethylamino)-2,3-dihydrochromene-4-carbonitrile (PubChem CID 104524441) has the molecular formula C16H16N2OS and a molecular weight of 284.38 g/mol. Its IUPAC name is 3-methyl-4-(thiophen-2-ylmethylamino)-2,3-dihydrochromene-4-carbonitrile.

Molecular Properties

Compound Name3-methyl-4-(thiophen-2-ylmethylamino)-2,3-dihydrochromene-4-carbonitrile
PubChem CID104524441
Molecular FormulaC16H16N2OS
Molecular Weight284.38 g/mol
Exact Mass284.10
IUPAC Name3-methyl-4-(thiophen-2-ylmethylamino)-2,3-dihydrochromene-4-carbonitrile
SMILESCC1COc2ccccc2C1(C#N)NCc1cccs1
InChIInChI=1S/C16H16N2OS/c1-12-10-19-15-7-3-2-6-14(15)16(12,11-17)18-9-13-5-4-8-20-13/h2-8,12,18H,9-10H2,1H3
InChIKeyDGUXDYNWRRNYRA-UHFFFAOYSA-N
XLogP3.29
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-4-(prop-2-ynylamino)-2,3-dihydrochromene-4-carbonitrile
CID 104524469
4-(2-bromoanilino)-3-methyl-2,3-dihydrochromene-4-carbonitrile
CID 104524437
4-(3-chloroanilino)-3-methyl-2,3-dihydrochromene-4-carbonitrile
CID 104524433
1-(thiophen-2-ylmethylamino)-2,3-dihydroindene-1-carbonitrile
CID 54887332
4-hydroxy-3-methyl-2,3-dihydrochromene-4-carbonitrile
CID 104524636
3,3,5,5-tetramethyl-1-(thiophen-2-ylmethylamino)cyclohexane-1-carbonitrile
CID 112682396
4-propan-2-yl-1-(thiophen-2-ylmethylamino)cyclohexane-1-carbonitrile
CID 62708816
1-(thiophen-2-ylmethylamino)-3,4-dihydro-2H-naphthalene-1-carbonitrile
CID 54886964
3-methyl-4-(4-methylpiperazin-1-yl)-2,3-dihydrochromene-4-carbonitrile
CID 104524680
N'-[[(4R)-4-hydroxy-2,3-dihydrochromen-4-yl]methyl]-N-(thiophen-2-ylmethyl)oxamide
CID 95984909
5-chloro-2-(thiophen-2-ylmethylamino)-1,3-dihydroindene-2-carbonitrile
CID 115349222
2-[3-methyl-4-(propylamino)-2,3-dihydrochromen-4-yl]acetic acid
CID 104524864

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(thiophen-2-ylmethylamino)-2,3-dihydrochromene-4-carbonitrile?
The IUPAC name of 3-methyl-4-(thiophen-2-ylmethylamino)-2,3-dihydrochromene-4-carbonitrile (CID 104524441) is 3-methyl-4-(thiophen-2-ylmethylamino)-2,3-dihydrochromene-4-carbonitrile.
What is the SMILES notation for 3-methyl-4-(thiophen-2-ylmethylamino)-2,3-dihydrochromene-4-carbonitrile?
The canonical SMILES for 3-methyl-4-(thiophen-2-ylmethylamino)-2,3-dihydrochromene-4-carbonitrile is CC1COc2ccccc2C1(C#N)NCc1cccs1.
What is the InChIKey of 3-methyl-4-(thiophen-2-ylmethylamino)-2,3-dihydrochromene-4-carbonitrile?
The InChIKey is DGUXDYNWRRNYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2OS/c1-12-10-19-15-7-3-2-6-14(15)16(12,11-17)18-9-13-5-4-8-20-13/h2-8,12,18H,9-10H2,1H3.
What are the key properties of 3-methyl-4-(thiophen-2-ylmethylamino)-2,3-dihydrochromene-4-carbonitrile?
3-methyl-4-(thiophen-2-ylmethylamino)-2,3-dihydrochromene-4-carbonitrile has a molecular weight of 284.38 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(thiophen-2-ylmethylamino)-2,3-dihydrochromene-4-carbonitrile is sourced from PubChem (CID 104524441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).