2-amino-4-methyl-4-propan-2-yl-6,8-dihydro-5H-thieno[2,3-c]oxepine-3-carbonitrile

C13H18N2OS — CID 176926389

IUPAC2-amino-4-methyl-4-propan-2-yl-6,8-dihydro-5H-thieno[2,3-c]oxepine-3-carbonitrile
SMILESCC(C)C1(C)CCOCc2sc(N)c(C#N)c21
InChIInChI=1S/C13H18N2OS/c1-8(2)13(3)4-5-16-7-10-11(13)9(6-14)12(15)17-10/h8H,4-5,7,15H2,1-3H3
InChIKeyBNKQSAVVOUHOQQ-UHFFFAOYSA-N
MW250.37 g/mol
LogP3.04
Rot. Bonds1

About 2-amino-4-methyl-4-propan-2-yl-6,8-dihydro-5H-thieno[2,3-c]oxepine-3-carbonitrile

2-amino-4-methyl-4-propan-2-yl-6,8-dihydro-5H-thieno[2,3-c]oxepine-3-carbonitrile (PubChem CID 176926389) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 2-amino-4-methyl-4-propan-2-yl-6,8-dihydro-5H-thieno[2,3-c]oxepine-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-methyl-4-propan-2-yl-6,8-dihydro-5H-thieno[2,3-c]oxepine-3-carbonitrile
PubChem CID176926389
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name2-amino-4-methyl-4-propan-2-yl-6,8-dihydro-5H-thieno[2,3-c]oxepine-3-carbonitrile
SMILESCC(C)C1(C)CCOCc2sc(N)c(C#N)c21
InChIInChI=1S/C13H18N2OS/c1-8(2)13(3)4-5-16-7-10-11(13)9(6-14)12(15)17-10/h8H,4-5,7,15H2,1-3H3
InChIKeyBNKQSAVVOUHOQQ-UHFFFAOYSA-N
XLogP3.04
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-amino-4-methyl-4-propan-2-yl-6,8-dihydro-5H-thieno[2,3-c]oxepine-3-carbonitrile with MolForge

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Related Compounds

2-amino-4,4-di(propan-2-yl)-6,8-dihydro-5H-thieno[2,3-c]oxepine-3-carbonitrile
CID 170601945
2-amino-7,7-difluoro-4-methyl-4-propan-2-yl-5,6-dihydro-1-benzothiophene-3-carbonitrile;ethane
CID 168995727
2-amino-4,4-di(propan-2-yl)-7H-1-benzothiophene-3-carbonitrile
CID 176926802
2-amino-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carbonitrile
CID 130239743
2-amino-7-fluoro-4,4-dimethyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile;ethane
CID 170572072
8-amino-1'-propan-2-ylspiro[9-thiatricyclo[4.3.0.02,4]nona-1(6),7-diene-5,3'-azetidine]-7-carbonitrile
CID 176637083
4-amino-2-(2,2-dimethylmorpholin-4-yl)-5-(2-methylpropanoyl)thiophene-3-carbonitrile
CID 103509328
2-amino-4-[3-[6-(2,4-dimethylpiperazin-1-yl)-4-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
CID 178000498
2-amino-5,5-dimethyl-4H-benzo[e][1]benzothiole-1-carbonitrile
CID 29016369
2-amino-4-butan-2-yl-7,7-difluoro-5,6-dihydro-4H-1-benzothiophene-3-carbonitrile
CID 166533727
2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile
CID 605976
2-amino-5-chloro-4-propan-2-ylthiophene-3-carbonitrile
CID 176921061

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methyl-4-propan-2-yl-6,8-dihydro-5H-thieno[2,3-c]oxepine-3-carbonitrile?
The IUPAC name of 2-amino-4-methyl-4-propan-2-yl-6,8-dihydro-5H-thieno[2,3-c]oxepine-3-carbonitrile (CID 176926389) is 2-amino-4-methyl-4-propan-2-yl-6,8-dihydro-5H-thieno[2,3-c]oxepine-3-carbonitrile.
What is the SMILES notation for 2-amino-4-methyl-4-propan-2-yl-6,8-dihydro-5H-thieno[2,3-c]oxepine-3-carbonitrile?
The canonical SMILES for 2-amino-4-methyl-4-propan-2-yl-6,8-dihydro-5H-thieno[2,3-c]oxepine-3-carbonitrile is CC(C)C1(C)CCOCc2sc(N)c(C#N)c21.
What is the InChIKey of 2-amino-4-methyl-4-propan-2-yl-6,8-dihydro-5H-thieno[2,3-c]oxepine-3-carbonitrile?
The InChIKey is BNKQSAVVOUHOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-8(2)13(3)4-5-16-7-10-11(13)9(6-14)12(15)17-10/h8H,4-5,7,15H2,1-3H3.
What are the key properties of 2-amino-4-methyl-4-propan-2-yl-6,8-dihydro-5H-thieno[2,3-c]oxepine-3-carbonitrile?
2-amino-4-methyl-4-propan-2-yl-6,8-dihydro-5H-thieno[2,3-c]oxepine-3-carbonitrile has a molecular weight of 250.37 g/mol, XLogP of 3.04, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methyl-4-propan-2-yl-6,8-dihydro-5H-thieno[2,3-c]oxepine-3-carbonitrile is sourced from PubChem (CID 176926389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).