(5S)-N-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C20H24N2O3S — CID 135848948

IUPAC(5S)-N-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCCCOc1ccc(/C=N/NC(=O)c2cc3c(s2)CC[C@H](C)C3)c(O)c1
InChIInChI=1S/C20H24N2O3S/c1-3-8-25-16-6-5-14(17(23)11-16)12-21-22-20(24)19-10-15-9-13(2)4-7-18(15)26-19/h5-6,10-13,23H,3-4,7-9H2,1-2H3,(H,22,24)/b21-12+/t13-/m0/s1
InChIKeyVAINFEYNHKTQAA-XMOVILSBSA-N
MW372.49 g/mol
LogP4.13
Rot. Bonds6

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

(5S)-N-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 135848948) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is (5S)-N-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name(5S)-N-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID135848948
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Name(5S)-N-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCCCOc1ccc(/C=N/NC(=O)c2cc3c(s2)CC[C@H](C)C3)c(O)c1
InChIInChI=1S/C20H24N2O3S/c1-3-8-25-16-6-5-14(17(23)11-16)12-21-22-20(24)19-10-15-9-13(2)4-7-18(15)26-19/h5-6,10-13,23H,3-4,7-9H2,1-2H3,(H,22,24)/b21-12+/t13-/m0/s1
InChIKeyVAINFEYNHKTQAA-XMOVILSBSA-N
XLogP4.13
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 54.13
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

(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
(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
(5R)-5-methyl-N-[(Z)-naphthalen-1-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7430487
(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
N-[(2-hydroxy-4-propoxyphenyl)methylideneamino]thiophene-2-carboxamide
CID 2643465
N-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]thiophene-2-carboxamide
CID 135614713
(5R)-N-[(Z)-furan-2-ylmethylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 9111477
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

Frequently Asked Questions

What is the IUPAC name of (5S)-N-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of (5S)-N-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 135848948) is (5S)-N-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for (5S)-N-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for (5S)-N-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is CCCOc1ccc(/C=N/NC(=O)c2cc3c(s2)CC[C@H](C)C3)c(O)c1.
What is the InChIKey of (5S)-N-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is VAINFEYNHKTQAA-XMOVILSBSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-3-8-25-16-6-5-14(17(23)11-16)12-21-22-20(24)19-10-15-9-13(2)4-7-18(15)26-19/h5-6,10-13,23H,3-4,7-9H2,1-2H3,(H,22,24)/b21-12+/t13-/m0/s1.
What are the key properties of (5S)-N-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
(5S)-N-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 372.49 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 135848948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).