2-[[2-(difluoromethoxy)phenyl]methylideneamino]-N-pyridin-3-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C22H19F2N3O2S — CID 126167382

IUPAC2-[[2-(difluoromethoxy)phenyl]methylideneamino]-N-pyridin-3-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESO=C(Nc1cccnc1)c1c(N=Cc2ccccc2OC(F)F)sc2c1CCCC2
InChIInChI=1S/C22H19F2N3O2S/c23-22(24)29-17-9-3-1-6-14(17)12-26-21-19(16-8-2-4-10-18(16)30-21)20(28)27-15-7-5-11-25-13-15/h1,3,5-7,9,11-13,22H,2,4,8,10H2,(H,27,28)
InChIKeyWLQSEVAALHDIBY-UHFFFAOYSA-N
MW427.48 g/mol
LogP5.63
Rot. Bonds6

About 2-[[2-(difluoromethoxy)phenyl]methylideneamino]-N-pyridin-3-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[[2-(difluoromethoxy)phenyl]methylideneamino]-N-pyridin-3-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126167382) has the molecular formula C22H19F2N3O2S and a molecular weight of 427.48 g/mol. Its IUPAC name is 2-[[2-(difluoromethoxy)phenyl]methylideneamino]-N-pyridin-3-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2-(difluoromethoxy)phenyl]methylideneamino]-N-pyridin-3-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID126167382
Molecular FormulaC22H19F2N3O2S
Molecular Weight427.48 g/mol
Exact Mass427.12
IUPAC Name2-[[2-(difluoromethoxy)phenyl]methylideneamino]-N-pyridin-3-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESO=C(Nc1cccnc1)c1c(N=Cc2ccccc2OC(F)F)sc2c1CCCC2
InChIInChI=1S/C22H19F2N3O2S/c23-22(24)29-17-9-3-1-6-14(17)12-26-21-19(16-8-2-4-10-18(16)30-21)20(28)27-15-7-5-11-25-13-15/h1,3,5-7,9,11-13,22H,2,4,8,10H2,(H,27,28)
InChIKeyWLQSEVAALHDIBY-UHFFFAOYSA-N
XLogP5.63
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.48
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-nitro-2-phenylsulfanylphenyl)methylideneamino]-N-pyridin-3-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126116404
N-pyridin-3-yl-2-[(5-pyrimidin-2-ylsulfanylfuran-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126102990
N-(4-methylphenyl)-2-[(2-prop-2-enoxyphenyl)methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 126019513
2-acetamido-N-pyridin-3-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 23988053
N-(2-ethoxyphenyl)-2-[(2-ethoxyphenyl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 3784388
N-(3,4-dimethylphenyl)-2-[(2-hydroxyphenyl)methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 135718831
2-[(5-chloro-2-hydroxyphenyl)methylideneamino]-N-phenyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 137051448
2-(propanoylamino)-N-pyridin-3-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 23799076
2-[(5-chloro-2-oxo-1H-indol-3-ylidene)amino]-N-pyridin-3-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 137065218
2-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-N-(3,4-dimethylphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 126023201
2-[(2,5-dimethoxyphenyl)methylideneamino]-N-(3,4-dimethylphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 126021734
(6S)-6-tert-butyl-2-[(2-methoxyphenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126092999

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(difluoromethoxy)phenyl]methylideneamino]-N-pyridin-3-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[[2-(difluoromethoxy)phenyl]methylideneamino]-N-pyridin-3-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126167382) is 2-[[2-(difluoromethoxy)phenyl]methylideneamino]-N-pyridin-3-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[[2-(difluoromethoxy)phenyl]methylideneamino]-N-pyridin-3-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[[2-(difluoromethoxy)phenyl]methylideneamino]-N-pyridin-3-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is O=C(Nc1cccnc1)c1c(N=Cc2ccccc2OC(F)F)sc2c1CCCC2.
What is the InChIKey of 2-[[2-(difluoromethoxy)phenyl]methylideneamino]-N-pyridin-3-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is WLQSEVAALHDIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N3O2S/c23-22(24)29-17-9-3-1-6-14(17)12-26-21-19(16-8-2-4-10-18(16)30-21)20(28)27-15-7-5-11-25-13-15/h1,3,5-7,9,11-13,22H,2,4,8,10H2,(H,27,28).
What are the key properties of 2-[[2-(difluoromethoxy)phenyl]methylideneamino]-N-pyridin-3-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[[2-(difluoromethoxy)phenyl]methylideneamino]-N-pyridin-3-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 427.48 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(difluoromethoxy)phenyl]methylideneamino]-N-pyridin-3-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126167382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).