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

C17H18N2O3S — CID 135562573

IUPAC(5R)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESC[C@@H]1CCc2sc(C(=O)N/N=C/c3ccc(O)cc3O)cc2C1
InChIInChI=1S/C17H18N2O3S/c1-10-2-5-15-12(6-10)7-16(23-15)17(22)19-18-9-11-3-4-13(20)8-14(11)21/h3-4,7-10,20-21H,2,5-6H2,1H3,(H,19,22)/b18-9+/t10-/m1/s1
InChIKeyNVKKSVORURUXTP-SVXRXWARSA-N
MW330.41 g/mol
LogP3.05
Rot. Bonds3

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

(5R)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 135562573) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is (5R)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name(5R)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID135562573
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name(5R)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESC[C@@H]1CCc2sc(C(=O)N/N=C/c3ccc(O)cc3O)cc2C1
InChIInChI=1S/C17H18N2O3S/c1-10-2-5-15-12(6-10)7-16(23-15)17(22)19-18-9-11-3-4-13(20)8-14(11)21/h3-4,7-10,20-21H,2,5-6H2,1H3,(H,19,22)/b18-9+/t10-/m1/s1
InChIKeyNVKKSVORURUXTP-SVXRXWARSA-N
XLogP3.05
TPSA81.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', '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

(5R)-N-[(E)-(4-ethoxy-2-hydroxyphenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 135562482
N-[(4-ethoxy-2-hydroxyphenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 4830782
(5S)-N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 135852495
(5S)-N-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 135848948
(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)-(2-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7430828
(5R)-5-methyl-N-[(Z)-naphthalen-1-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7430487
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
(5S)-5-methyl-N-[(Z)-(4-piperidin-1-ylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7430422
N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 135847256

Frequently Asked Questions

What is the IUPAC name of (5R)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of (5R)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 135562573) is (5R)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for (5R)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for (5R)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is C[C@@H]1CCc2sc(C(=O)N/N=C/c3ccc(O)cc3O)cc2C1.
What is the InChIKey of (5R)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is NVKKSVORURUXTP-SVXRXWARSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-10-2-5-15-12(6-10)7-16(23-15)17(22)19-18-9-11-3-4-13(20)8-14(11)21/h3-4,7-10,20-21H,2,5-6H2,1H3,(H,19,22)/b18-9+/t10-/m1/s1.
What are the key properties of (5R)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
(5R)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 330.41 g/mol, XLogP of 3.05, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 135562573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).