2-amino-5-[(E)-2-(4-chlorophenyl)ethenyl]-7,7-dimethyl-6H-1-benzothiophene-3-carbonitrile

C19H17ClN2S — CID 10688559

IUPAC2-amino-5-[(E)-2-(4-chlorophenyl)ethenyl]-7,7-dimethyl-6H-1-benzothiophene-3-carbonitrile
SMILESCC1(C)CC(/C=C/c2ccc(Cl)cc2)=Cc2c1sc(N)c2C#N
InChIInChI=1S/C19H17ClN2S/c1-19(2)10-13(4-3-12-5-7-14(20)8-6-12)9-15-16(11-21)18(22)23-17(15)19/h3-9H,10,22H2,1-2H3/b4-3+
InChIKeyOHCURANOTCPCCL-ONEGZZNKSA-N
MW340.88 g/mol
LogP5.63
Rot. Bonds2

About 2-amino-5-[(E)-2-(4-chlorophenyl)ethenyl]-7,7-dimethyl-6H-1-benzothiophene-3-carbonitrile

2-amino-5-[(E)-2-(4-chlorophenyl)ethenyl]-7,7-dimethyl-6H-1-benzothiophene-3-carbonitrile (PubChem CID 10688559) has the molecular formula C19H17ClN2S and a molecular weight of 340.88 g/mol. Its IUPAC name is 2-amino-5-[(E)-2-(4-chlorophenyl)ethenyl]-7,7-dimethyl-6H-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-5-[(E)-2-(4-chlorophenyl)ethenyl]-7,7-dimethyl-6H-1-benzothiophene-3-carbonitrile
PubChem CID10688559
Molecular FormulaC19H17ClN2S
Molecular Weight340.88 g/mol
Exact Mass340.08
IUPAC Name2-amino-5-[(E)-2-(4-chlorophenyl)ethenyl]-7,7-dimethyl-6H-1-benzothiophene-3-carbonitrile
SMILESCC1(C)CC(/C=C/c2ccc(Cl)cc2)=Cc2c1sc(N)c2C#N
InChIInChI=1S/C19H17ClN2S/c1-19(2)10-13(4-3-12-5-7-14(20)8-6-12)9-15-16(11-21)18(22)23-17(15)19/h3-9H,10,22H2,1-2H3/b4-3+
InChIKeyOHCURANOTCPCCL-ONEGZZNKSA-N
XLogP5.63
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.88
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-4-[(4-chloroanilino)methylidene]-7,7-dimethyl-5-oxo-6H-1-benzothiophene-3-carbonitrile
CID 146170669
2-[3-chloro-2-(4-chlorophenyl)-4-oxoazetidin-1-yl]-5-[(Z)-2-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)ethenyl]-7,7-dimethyl-6H-1-benzothiophene-3-carbonitrile
CID 10919201
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-cyano-5-[(E)-2-(4-ethoxyphenyl)ethenyl]-7,7-dimethyl-6H-1-benzothiophen-2-yl]acetamide
CID 2099550
2-chloro-N-[3-cyano-7,7-dimethyl-5-[2-(5-methylfuran-2-yl)ethenyl]-6H-1-benzothiophen-2-yl]acetamide
CID 3761403
N-[3-[2-(4-chlorophenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]hydroxylamine
CID 173392403
5-[(Z)-2-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)ethenyl]-2-[[(Z)-(3-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene)-[(2E)-2-(3-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]methyl]amino]-7,7-dimethyl-6H-1-benzothiophene-3-carbonitrile
CID 11115194
2-amino-7,7-dimethyl-4-[(4-methylanilino)methylidene]-5-oxo-6H-1-benzothiophene-3-carbonitrile
CID 146170668
N-[3-cyano-7,7-dimethyl-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-6H-1-benzothiophen-2-yl]-2-(5-nitro-2-oxo-1-pyridinyl)acetamide
CID 38895869
2-amino-5,5-dimethyl-4H-benzo[e][1]benzothiole-1-carbonitrile
CID 29016369
2-amino-4-(ethoxymethylidene)-7,7-dimethyl-5-oxo-6H-1-benzothiophene-3-carbonitrile
CID 146170627
5-amino-2-[2-(4-chlorophenyl)ethenyl]benzonitrile
CID 154087264
N-[3-cyano-7,7-dimethyl-5-[(E)-2-pyridin-2-ylethenyl]-6H-1-benzothiophen-2-yl]-2-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]acetamide
CID 166375509

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[(E)-2-(4-chlorophenyl)ethenyl]-7,7-dimethyl-6H-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-amino-5-[(E)-2-(4-chlorophenyl)ethenyl]-7,7-dimethyl-6H-1-benzothiophene-3-carbonitrile (CID 10688559) is 2-amino-5-[(E)-2-(4-chlorophenyl)ethenyl]-7,7-dimethyl-6H-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-amino-5-[(E)-2-(4-chlorophenyl)ethenyl]-7,7-dimethyl-6H-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-amino-5-[(E)-2-(4-chlorophenyl)ethenyl]-7,7-dimethyl-6H-1-benzothiophene-3-carbonitrile is CC1(C)CC(/C=C/c2ccc(Cl)cc2)=Cc2c1sc(N)c2C#N.
What is the InChIKey of 2-amino-5-[(E)-2-(4-chlorophenyl)ethenyl]-7,7-dimethyl-6H-1-benzothiophene-3-carbonitrile?
The InChIKey is OHCURANOTCPCCL-ONEGZZNKSA-N. The full InChI is InChI=1S/C19H17ClN2S/c1-19(2)10-13(4-3-12-5-7-14(20)8-6-12)9-15-16(11-21)18(22)23-17(15)19/h3-9H,10,22H2,1-2H3/b4-3+.
What are the key properties of 2-amino-5-[(E)-2-(4-chlorophenyl)ethenyl]-7,7-dimethyl-6H-1-benzothiophene-3-carbonitrile?
2-amino-5-[(E)-2-(4-chlorophenyl)ethenyl]-7,7-dimethyl-6H-1-benzothiophene-3-carbonitrile has a molecular weight of 340.88 g/mol, XLogP of 5.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[(E)-2-(4-chlorophenyl)ethenyl]-7,7-dimethyl-6H-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 10688559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).