(5R)-5-methyl-N-[(Z)-naphthalen-1-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C21H20N2OS — CID 7430487

IUPAC(5R)-5-methyl-N-[(Z)-naphthalen-1-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESC[C@@H]1CCc2sc(C(=O)N/N=C\c3cccc4ccccc34)cc2C1
InChIInChI=1S/C21H20N2OS/c1-14-9-10-19-17(11-14)12-20(25-19)21(24)23-22-13-16-7-4-6-15-5-2-3-8-18(15)16/h2-8,12-14H,9-11H2,1H3,(H,23,24)/b22-13-/t14-/m1/s1
InChIKeyXODKHYOODLNCLZ-BXSODOALSA-N
MW348.47 g/mol
LogP4.79
Rot. Bonds3

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

(5R)-5-methyl-N-[(Z)-naphthalen-1-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 7430487) has the molecular formula C21H20N2OS and a molecular weight of 348.47 g/mol. Its IUPAC name is (5R)-5-methyl-N-[(Z)-naphthalen-1-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name(5R)-5-methyl-N-[(Z)-naphthalen-1-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID7430487
Molecular FormulaC21H20N2OS
Molecular Weight348.47 g/mol
Exact Mass348.13
IUPAC Name(5R)-5-methyl-N-[(Z)-naphthalen-1-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESC[C@@H]1CCc2sc(C(=O)N/N=C\c3cccc4ccccc34)cc2C1
InChIInChI=1S/C21H20N2OS/c1-14-9-10-19-17(11-14)12-20(25-19)21(24)23-22-13-16-7-4-6-15-5-2-3-8-18(15)16/h2-8,12-14H,9-11H2,1H3,(H,23,24)/b22-13-/t14-/m1/s1
InChIKeyXODKHYOODLNCLZ-BXSODOALSA-N
XLogP4.79
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(5R)-5-methyl-N-[(Z)-(2-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7430828
(5S)-N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 135852495
(5R)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 135562573
(5R)-N-[(Z)-furan-2-ylmethylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 9111477
(5S)-N-[(Z)-(2,4-difluorophenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7430663
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
(5S)-N-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7430984
N-[(4-ethoxy-2-hydroxyphenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 4830782
(5R)-N-[(E)-(4-ethoxy-2-hydroxyphenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 135562482
(5S)-5-methyl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7430516
(5S)-5-methyl-N-[(Z)-(1-phenylpyrazol-4-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 8981405

Frequently Asked Questions

What is the IUPAC name of (5R)-5-methyl-N-[(Z)-naphthalen-1-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of (5R)-5-methyl-N-[(Z)-naphthalen-1-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 7430487) is (5R)-5-methyl-N-[(Z)-naphthalen-1-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for (5R)-5-methyl-N-[(Z)-naphthalen-1-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for (5R)-5-methyl-N-[(Z)-naphthalen-1-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is C[C@@H]1CCc2sc(C(=O)N/N=C\c3cccc4ccccc34)cc2C1.
What is the InChIKey of (5R)-5-methyl-N-[(Z)-naphthalen-1-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is XODKHYOODLNCLZ-BXSODOALSA-N. The full InChI is InChI=1S/C21H20N2OS/c1-14-9-10-19-17(11-14)12-20(25-19)21(24)23-22-13-16-7-4-6-15-5-2-3-8-18(15)16/h2-8,12-14H,9-11H2,1H3,(H,23,24)/b22-13-/t14-/m1/s1.
What are the key properties of (5R)-5-methyl-N-[(Z)-naphthalen-1-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
(5R)-5-methyl-N-[(Z)-naphthalen-1-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 348.47 g/mol, XLogP of 4.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-methyl-N-[(Z)-naphthalen-1-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 7430487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).