(5S)-5-methyl-N-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C19H26N2OS — CID 7430877

IUPAC(5S)-5-methyl-N-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCC1=C/C(=N\NC(=O)c2cc3c(s2)CC[C@H](C)C3)CC(C)(C)C1
InChIInChI=1S/C19H26N2OS/c1-12-5-6-16-14(7-12)9-17(23-16)18(22)21-20-15-8-13(2)10-19(3,4)11-15/h8-9,12H,5-7,10-11H2,1-4H3,(H,21,22)/b20-15+/t12-/m0/s1
InChIKeyJHSGHFFQILLKTL-PQXWDWFGSA-N
MW330.50 g/mol
LogP4.72
Rot. Bonds2

About (5S)-5-methyl-N-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

(5S)-5-methyl-N-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 7430877) has the molecular formula C19H26N2OS and a molecular weight of 330.50 g/mol. Its IUPAC name is (5S)-5-methyl-N-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name(5S)-5-methyl-N-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID7430877
Molecular FormulaC19H26N2OS
Molecular Weight330.50 g/mol
Exact Mass330.18
IUPAC Name(5S)-5-methyl-N-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCC1=C/C(=N\NC(=O)c2cc3c(s2)CC[C@H](C)C3)CC(C)(C)C1
InChIInChI=1S/C19H26N2OS/c1-12-5-6-16-14(7-12)9-17(23-16)18(22)21-20-15-8-13(2)10-19(3,4)11-15/h8-9,12H,5-7,10-11H2,1-4H3,(H,21,22)/b20-15+/t12-/m0/s1
InChIKeyJHSGHFFQILLKTL-PQXWDWFGSA-N
XLogP4.72
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.50
LogP ≤ 54.72
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'}

Analyze (5S)-5-methyl-N-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide with MolForge

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Related Compounds

(5R)-N-(cyclohexylideneamino)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7430671
(5R)-N-(2-adamantylideneamino)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7430681
5-methyl-N-(pentan-3-ylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 16556263
N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 135847256
(5R)-5-methyl-N-[(Z)-(2-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7430828
(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
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-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl chloride
CID 6485363
5-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 134026876
5-methyl-N-(pyridin-4-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 3559976

Frequently Asked Questions

What is the IUPAC name of (5S)-5-methyl-N-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of (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) is (5S)-5-methyl-N-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for (5S)-5-methyl-N-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for (5S)-5-methyl-N-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is CC1=C/C(=N\NC(=O)c2cc3c(s2)CC[C@H](C)C3)CC(C)(C)C1.
What is the InChIKey of (5S)-5-methyl-N-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is JHSGHFFQILLKTL-PQXWDWFGSA-N. The full InChI is InChI=1S/C19H26N2OS/c1-12-5-6-16-14(7-12)9-17(23-16)18(22)21-20-15-8-13(2)10-19(3,4)11-15/h8-9,12H,5-7,10-11H2,1-4H3,(H,21,22)/b20-15+/t12-/m0/s1.
What are the key properties of (5S)-5-methyl-N-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
(5S)-5-methyl-N-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 330.50 g/mol, XLogP of 4.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-methyl-N-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 7430877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).