(5R)-N-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C19H20F2N2O2S — CID 7429430

IUPAC(5R)-N-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCC[C@@H]1CCc2sc(C(=O)N/N=C\c3ccccc3OC(F)F)cc2C1
InChIInChI=1S/C19H20F2N2O2S/c1-2-12-7-8-16-14(9-12)10-17(26-16)18(24)23-22-11-13-5-3-4-6-15(13)25-19(20)21/h3-6,10-12,19H,2,7-9H2,1H3,(H,23,24)/b22-11-/t12-/m1/s1
InChIKeyTUESRQVVYJXJOB-HTGCFNNUSA-N
MW378.44 g/mol
LogP4.63
Rot. Bonds6

About (5R)-N-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

(5R)-N-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 7429430) has the molecular formula C19H20F2N2O2S and a molecular weight of 378.44 g/mol. Its IUPAC name is (5R)-N-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name(5R)-N-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID7429430
Molecular FormulaC19H20F2N2O2S
Molecular Weight378.44 g/mol
Exact Mass378.12
IUPAC Name(5R)-N-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCC[C@@H]1CCc2sc(C(=O)N/N=C\c3ccccc3OC(F)F)cc2C1
InChIInChI=1S/C19H20F2N2O2S/c1-2-12-7-8-16-14(9-12)10-17(26-16)18(24)23-22-11-13-5-3-4-6-15(13)25-19(20)21/h3-6,10-12,19H,2,7-9H2,1H3,(H,23,24)/b22-11-/t12-/m1/s1
InChIKeyTUESRQVVYJXJOB-HTGCFNNUSA-N
XLogP4.63
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5S)-5-ethyl-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 135848835
(5S)-N-[(Z)-(2,4-dimethylphenyl)methylideneamino]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7430144
(5S)-5-ethyl-N-[(Z)-thiophen-2-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7429271
(5R)-5-ethyl-N-[(Z)-pyridin-3-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7429278
(5R)-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7429352
(5R)-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 29403920
(5R)-5-methyl-N-[(Z)-naphthalen-1-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7430487
(5R)-5-methyl-N-[(Z)-(2-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7430828
(5R)-N-[(Z)-1-[2-(difluoromethoxy)phenyl]ethylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7430996
(5S)-N-benzhydryl-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7930963
(5R)-5-ethyl-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 135848803
(5S)-N-[(Z)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7429876

Frequently Asked Questions

What is the IUPAC name of (5R)-N-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of (5R)-N-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 7429430) is (5R)-N-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for (5R)-N-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for (5R)-N-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is CC[C@@H]1CCc2sc(C(=O)N/N=C\c3ccccc3OC(F)F)cc2C1.
What is the InChIKey of (5R)-N-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is TUESRQVVYJXJOB-HTGCFNNUSA-N. The full InChI is InChI=1S/C19H20F2N2O2S/c1-2-12-7-8-16-14(9-12)10-17(26-16)18(24)23-22-11-13-5-3-4-6-15(13)25-19(20)21/h3-6,10-12,19H,2,7-9H2,1H3,(H,23,24)/b22-11-/t12-/m1/s1.
What are the key properties of (5R)-N-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
(5R)-N-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 378.44 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-N-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 7429430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).