(5R)-N-[(E)-(4-ethoxy-2-hydroxyphenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C19H22N2O3S — CID 135562482

IUPAC(5R)-N-[(E)-(4-ethoxy-2-hydroxyphenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCCOc1ccc(/C=N/NC(=O)c2cc3c(s2)CC[C@@H](C)C3)c(O)c1
InChIInChI=1S/C19H22N2O3S/c1-3-24-15-6-5-13(16(22)10-15)11-20-21-19(23)18-9-14-8-12(2)4-7-17(14)25-18/h5-6,9-12,22H,3-4,7-8H2,1-2H3,(H,21,23)/b20-11+/t12-/m1/s1
InChIKeyNPLUNRJFMMORCP-ZICWZVMQSA-N
MW358.46 g/mol
LogP3.74
Rot. Bonds5

About (5R)-N-[(E)-(4-ethoxy-2-hydroxyphenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

(5R)-N-[(E)-(4-ethoxy-2-hydroxyphenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 135562482) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is (5R)-N-[(E)-(4-ethoxy-2-hydroxyphenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name(5R)-N-[(E)-(4-ethoxy-2-hydroxyphenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID135562482
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC Name(5R)-N-[(E)-(4-ethoxy-2-hydroxyphenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCCOc1ccc(/C=N/NC(=O)c2cc3c(s2)CC[C@@H](C)C3)c(O)c1
InChIInChI=1S/C19H22N2O3S/c1-3-24-15-6-5-13(16(22)10-15)11-20-21-19(23)18-9-14-8-12(2)4-7-17(14)25-18/h5-6,9-12,22H,3-4,7-8H2,1-2H3,(H,21,23)/b20-11+/t12-/m1/s1
InChIKeyNPLUNRJFMMORCP-ZICWZVMQSA-N
XLogP3.74
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(4-ethoxy-2-hydroxyphenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 4830782
(5S)-N-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 135848948
(5R)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 135562573
(5S)-N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 135852495
(5S)-N-[(Z)-(2,4-difluorophenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7430663
(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
N'-(4-ethoxyphenyl)sulfonyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 78710862
(5R)-N'-[2-(4-ethoxyphenyl)sulfanylacetyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 9428996
5-methyl-N-(pyridin-4-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 3559976
(5S)-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7430669
(5R)-N-[(Z)-furan-2-ylmethylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 9111477

Frequently Asked Questions

What is the IUPAC name of (5R)-N-[(E)-(4-ethoxy-2-hydroxyphenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of (5R)-N-[(E)-(4-ethoxy-2-hydroxyphenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 135562482) is (5R)-N-[(E)-(4-ethoxy-2-hydroxyphenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for (5R)-N-[(E)-(4-ethoxy-2-hydroxyphenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for (5R)-N-[(E)-(4-ethoxy-2-hydroxyphenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is CCOc1ccc(/C=N/NC(=O)c2cc3c(s2)CC[C@@H](C)C3)c(O)c1.
What is the InChIKey of (5R)-N-[(E)-(4-ethoxy-2-hydroxyphenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is NPLUNRJFMMORCP-ZICWZVMQSA-N. The full InChI is InChI=1S/C19H22N2O3S/c1-3-24-15-6-5-13(16(22)10-15)11-20-21-19(23)18-9-14-8-12(2)4-7-17(14)25-18/h5-6,9-12,22H,3-4,7-8H2,1-2H3,(H,21,23)/b20-11+/t12-/m1/s1.
What are the key properties of (5R)-N-[(E)-(4-ethoxy-2-hydroxyphenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
(5R)-N-[(E)-(4-ethoxy-2-hydroxyphenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 358.46 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-N-[(E)-(4-ethoxy-2-hydroxyphenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 135562482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).