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

C19H20F2N2O2S — CID 7430996

IUPAC(5R)-N-[(Z)-1-[2-(difluoromethoxy)phenyl]ethylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESC/C(=N/NC(=O)c1cc2c(s1)CC[C@@H](C)C2)c1ccccc1OC(F)F
InChIInChI=1S/C19H20F2N2O2S/c1-11-7-8-16-13(9-11)10-17(26-16)18(24)23-22-12(2)14-5-3-4-6-15(14)25-19(20)21/h3-6,10-11,19H,7-9H2,1-2H3,(H,23,24)/b22-12-/t11-/m1/s1
InChIKeyZVJAFOQQZDOGBP-JVGMQBTFSA-N
MW378.44 g/mol
LogP4.63
Rot. Bonds5

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

(5R)-N-[(Z)-1-[2-(difluoromethoxy)phenyl]ethylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 7430996) has the molecular formula C19H20F2N2O2S and a molecular weight of 378.44 g/mol. Its IUPAC name is (5R)-N-[(Z)-1-[2-(difluoromethoxy)phenyl]ethylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name(5R)-N-[(Z)-1-[2-(difluoromethoxy)phenyl]ethylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID7430996
Molecular FormulaC19H20F2N2O2S
Molecular Weight378.44 g/mol
Exact Mass378.12
IUPAC Name(5R)-N-[(Z)-1-[2-(difluoromethoxy)phenyl]ethylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESC/C(=N/NC(=O)c1cc2c(s1)CC[C@@H](C)C2)c1ccccc1OC(F)F
InChIInChI=1S/C19H20F2N2O2S/c1-11-7-8-16-13(9-11)10-17(26-16)18(24)23-22-12(2)14-5-3-4-6-15(14)25-19(20)21/h3-6,10-11,19H,7-9H2,1-2H3,(H,23,24)/b22-12-/t11-/m1/s1
InChIKeyZVJAFOQQZDOGBP-JVGMQBTFSA-N
XLogP4.63
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
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

N-[(E)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 42912716
(5S)-N-[(E)-1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 135848965
(5R)-N-[(Z)-1-(furan-2-yl)ethylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7430819
N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 135847256
(5S)-N-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7430984
5-methyl-N-(pentan-3-ylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 16556263
(5R)-N-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7429430
N-[1-[2-(difluoromethoxy)phenyl]ethylideneamino]-2-hydroxybenzamide
CID 3390969
(5S)-N-[(Z)-1-(4-methoxyphenyl)propan-2-ylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7988280
(5R)-5-methyl-N-[(Z)-(2-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7430828
N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 135591094
N'-[2-(4-fluorophenoxy)propanoyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 46656849

Frequently Asked Questions

What is the IUPAC name of (5R)-N-[(Z)-1-[2-(difluoromethoxy)phenyl]ethylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of (5R)-N-[(Z)-1-[2-(difluoromethoxy)phenyl]ethylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 7430996) is (5R)-N-[(Z)-1-[2-(difluoromethoxy)phenyl]ethylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for (5R)-N-[(Z)-1-[2-(difluoromethoxy)phenyl]ethylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for (5R)-N-[(Z)-1-[2-(difluoromethoxy)phenyl]ethylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is C/C(=N/NC(=O)c1cc2c(s1)CC[C@@H](C)C2)c1ccccc1OC(F)F.
What is the InChIKey of (5R)-N-[(Z)-1-[2-(difluoromethoxy)phenyl]ethylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is ZVJAFOQQZDOGBP-JVGMQBTFSA-N. The full InChI is InChI=1S/C19H20F2N2O2S/c1-11-7-8-16-13(9-11)10-17(26-16)18(24)23-22-12(2)14-5-3-4-6-15(14)25-19(20)21/h3-6,10-11,19H,7-9H2,1-2H3,(H,23,24)/b22-12-/t11-/m1/s1.
What are the key properties of (5R)-N-[(Z)-1-[2-(difluoromethoxy)phenyl]ethylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
(5R)-N-[(Z)-1-[2-(difluoromethoxy)phenyl]ethylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 378.44 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-N-[(Z)-1-[2-(difluoromethoxy)phenyl]ethylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 7430996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).