(5R)-N-(2-adamantylideneamino)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C20H26N2OS — CID 7430681

IUPAC(5R)-N-(2-adamantylideneamino)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESC[C@@H]1CCc2sc(C(=O)NN=C3C4CC5CC(C4)CC3C5)cc2C1
InChIInChI=1S/C20H26N2OS/c1-11-2-3-17-14(4-11)10-18(24-17)20(23)22-21-19-15-6-12-5-13(8-15)9-16(19)7-12/h10-13,15-16H,2-9H2,1H3,(H,22,23)/b21-19-/t11-,12?,13?,15?,16?/m1/s1
InChIKeyOMQWNVFPLOGCMV-DOTMQQHMSA-N
MW342.51 g/mol
LogP4.41
Rot. Bonds2

About (5R)-N-(2-adamantylideneamino)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

(5R)-N-(2-adamantylideneamino)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 7430681) has the molecular formula C20H26N2OS and a molecular weight of 342.51 g/mol. Its IUPAC name is (5R)-N-(2-adamantylideneamino)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name(5R)-N-(2-adamantylideneamino)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID7430681
Molecular FormulaC20H26N2OS
Molecular Weight342.51 g/mol
Exact Mass342.18
IUPAC Name(5R)-N-(2-adamantylideneamino)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESC[C@@H]1CCc2sc(C(=O)NN=C3C4CC5CC(C4)CC3C5)cc2C1
InChIInChI=1S/C20H26N2OS/c1-11-2-3-17-14(4-11)10-18(24-17)20(23)22-21-19-15-6-12-5-13(8-15)9-16(19)7-12/h10-13,15-16H,2-9H2,1H3,(H,22,23)/b21-19-/t11-,12?,13?,15?,16?/m1/s1
InChIKeyOMQWNVFPLOGCMV-DOTMQQHMSA-N
XLogP4.41
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.51
LogP ≤ 54.41
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)-N-(cyclohexylideneamino)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7430671
5-methyl-N-(pentan-3-ylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 16556263
(5S)-5-methyl-N-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7430877
5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl chloride
CID 6485363
(5S)-N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 135852495
N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 135847256
methyl (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7987070
5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 43236699
5-methyl-N-(pyridin-4-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 3559976
(5R)-5-methyl-N-[(Z)-(2-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7430828
N-(2-amino-2-methylpropyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 119626559
(5R)-N-[(Z)-1-(furan-2-yl)ethylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7430819

Frequently Asked Questions

What is the IUPAC name of (5R)-N-(2-adamantylideneamino)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of (5R)-N-(2-adamantylideneamino)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 7430681) is (5R)-N-(2-adamantylideneamino)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for (5R)-N-(2-adamantylideneamino)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for (5R)-N-(2-adamantylideneamino)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is C[C@@H]1CCc2sc(C(=O)NN=C3C4CC5CC(C4)CC3C5)cc2C1.
What is the InChIKey of (5R)-N-(2-adamantylideneamino)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is OMQWNVFPLOGCMV-DOTMQQHMSA-N. The full InChI is InChI=1S/C20H26N2OS/c1-11-2-3-17-14(4-11)10-18(24-17)20(23)22-21-19-15-6-12-5-13(8-15)9-16(19)7-12/h10-13,15-16H,2-9H2,1H3,(H,22,23)/b21-19-/t11-,12?,13?,15?,16?/m1/s1.
What are the key properties of (5R)-N-(2-adamantylideneamino)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
(5R)-N-(2-adamantylideneamino)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 342.51 g/mol, XLogP of 4.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-N-(2-adamantylideneamino)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 7430681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).