2-[(5-phenylsulfanylfuran-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

C20H16N2OS2 — CID 126097186

IUPAC2-[(5-phenylsulfanylfuran-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESN#Cc1c(N=Cc2ccc(Sc3ccccc3)o2)sc2c1CCCC2
InChIInChI=1S/C20H16N2OS2/c21-12-17-16-8-4-5-9-18(16)25-20(17)22-13-14-10-11-19(23-14)24-15-6-2-1-3-7-15/h1-3,6-7,10-11,13H,4-5,8-9H2
InChIKeyQNPVZCWLMDJGBP-UHFFFAOYSA-N
MW364.50 g/mol
LogP5.99
Rot. Bonds4

About 2-[(5-phenylsulfanylfuran-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

2-[(5-phenylsulfanylfuran-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 126097186) has the molecular formula C20H16N2OS2 and a molecular weight of 364.50 g/mol. Its IUPAC name is 2-[(5-phenylsulfanylfuran-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-[(5-phenylsulfanylfuran-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
PubChem CID126097186
Molecular FormulaC20H16N2OS2
Molecular Weight364.50 g/mol
Exact Mass364.07
IUPAC Name2-[(5-phenylsulfanylfuran-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESN#Cc1c(N=Cc2ccc(Sc3ccccc3)o2)sc2c1CCCC2
InChIInChI=1S/C20H16N2OS2/c21-12-17-16-8-4-5-9-18(16)25-20(17)22-13-14-10-11-19(23-14)24-15-6-2-1-3-7-15/h1-3,6-7,10-11,13H,4-5,8-9H2
InChIKeyQNPVZCWLMDJGBP-UHFFFAOYSA-N
XLogP5.99
TPSA49.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.50
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126214546
(E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(5-phenylsulfanylfuran-2-yl)prop-2-enamide
CID 21382691
4-[5-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]furan-2-yl]benzenesulfonic acid
CID 50885603
cyclohexyl 3-[5-[(E)-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]furan-2-yl]benzoate
CID 50887817
2-(1-benzothiophen-2-ylmethylideneamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile
CID 757878
2-[(2,4-dichlorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 2244469
2-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126126268
2-[(3,5-dihydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 42034176
2-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 135707659
2-[(2-hydroxy-3-methylphenyl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile
CID 3790591
2-[(4-nitrothiophen-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 5056041
2-[(E)-1H-benzimidazol-2-ylmethylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile
CID 135641058

Frequently Asked Questions

What is the IUPAC name of 2-[(5-phenylsulfanylfuran-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-[(5-phenylsulfanylfuran-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 126097186) is 2-[(5-phenylsulfanylfuran-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-[(5-phenylsulfanylfuran-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-[(5-phenylsulfanylfuran-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is N#Cc1c(N=Cc2ccc(Sc3ccccc3)o2)sc2c1CCCC2.
What is the InChIKey of 2-[(5-phenylsulfanylfuran-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The InChIKey is QNPVZCWLMDJGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2OS2/c21-12-17-16-8-4-5-9-18(16)25-20(17)22-13-14-10-11-19(23-14)24-15-6-2-1-3-7-15/h1-3,6-7,10-11,13H,4-5,8-9H2.
What are the key properties of 2-[(5-phenylsulfanylfuran-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
2-[(5-phenylsulfanylfuran-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 364.50 g/mol, XLogP of 5.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-phenylsulfanylfuran-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 126097186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).