2-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

C22H16ClN3O2S2 — CID 126126268

IUPAC2-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESN#Cc1c(N=Cc2cc([N+](=O)[O-])ccc2Sc2ccc(Cl)cc2)sc2c1CCCC2
InChIInChI=1S/C22H16ClN3O2S2/c23-15-5-8-17(9-6-15)29-20-10-7-16(26(27)28)11-14(20)13-25-22-19(12-24)18-3-1-2-4-21(18)30-22/h5-11,13H,1-4H2
InChIKeyRHFMGCXWZIHGRS-UHFFFAOYSA-N
MW453.98 g/mol
LogP6.96
Rot. Bonds5

About 2-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

2-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 126126268) has the molecular formula C22H16ClN3O2S2 and a molecular weight of 453.98 g/mol. Its IUPAC name is 2-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
PubChem CID126126268
Molecular FormulaC22H16ClN3O2S2
Molecular Weight453.98 g/mol
Exact Mass453.04
IUPAC Name2-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESN#Cc1c(N=Cc2cc([N+](=O)[O-])ccc2Sc2ccc(Cl)cc2)sc2c1CCCC2
InChIInChI=1S/C22H16ClN3O2S2/c23-15-5-8-17(9-6-15)29-20-10-7-16(26(27)28)11-14(20)13-25-22-19(12-24)18-3-1-2-4-21(18)30-22/h5-11,13H,1-4H2
InChIKeyRHFMGCXWZIHGRS-UHFFFAOYSA-N
XLogP6.96
TPSA79.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.98
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126116232
2-[(E)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 46742252
(Z)-3-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide
CID 21381275
2-[(4-nitrothiophen-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 5056041
(6R)-6-tert-butyl-2-[(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126100324
2-[(2,4-dichlorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 2244469
2-[(2-hydroxy-5-nitro-3-prop-2-enylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 135876326
(6S)-6-tert-butyl-2-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126128289
2-(4-chlorophenyl)sulfanyl-5-nitrobenzonitrile
CID 706763
2-[(5-nitro-2-phenylsulfanylphenyl)methylideneamino]-N-pyridin-3-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126116404
2-[(4-chloro-3-nitrophenyl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile
CID 904192
2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 5252941

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 126126268) is 2-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is N#Cc1c(N=Cc2cc([N+](=O)[O-])ccc2Sc2ccc(Cl)cc2)sc2c1CCCC2.
What is the InChIKey of 2-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The InChIKey is RHFMGCXWZIHGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN3O2S2/c23-15-5-8-17(9-6-15)29-20-10-7-16(26(27)28)11-14(20)13-25-22-19(12-24)18-3-1-2-4-21(18)30-22/h5-11,13H,1-4H2.
What are the key properties of 2-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
2-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 453.98 g/mol, XLogP of 6.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 126126268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).