5-methyl-N-(pentan-3-ylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C15H22N2OS — CID 16556263

IUPAC5-methyl-N-(pentan-3-ylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCCC(CC)=NNC(=O)c1cc2c(s1)CCC(C)C2
InChIInChI=1S/C15H22N2OS/c1-4-12(5-2)16-17-15(18)14-9-11-8-10(3)6-7-13(11)19-14/h9-10H,4-8H2,1-3H3,(H,17,18)
InChIKeyRXJVZWNBMJKKFP-UHFFFAOYSA-N
MW278.42 g/mol
LogP3.78
Rot. Bonds4

About 5-methyl-N-(pentan-3-ylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

5-methyl-N-(pentan-3-ylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 16556263) has the molecular formula C15H22N2OS and a molecular weight of 278.42 g/mol. Its IUPAC name is 5-methyl-N-(pentan-3-ylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name5-methyl-N-(pentan-3-ylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID16556263
Molecular FormulaC15H22N2OS
Molecular Weight278.42 g/mol
Exact Mass278.15
IUPAC Name5-methyl-N-(pentan-3-ylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCCC(CC)=NNC(=O)c1cc2c(s1)CCC(C)C2
InChIInChI=1S/C15H22N2OS/c1-4-12(5-2)16-17-15(18)14-9-11-8-10(3)6-7-13(11)19-14/h9-10H,4-8H2,1-3H3,(H,17,18)
InChIKeyRXJVZWNBMJKKFP-UHFFFAOYSA-N
XLogP3.78
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 53.78
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

N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 135847256
(5R)-N-(cyclohexylideneamino)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7430671
(5R)-N-[(Z)-1-(furan-2-yl)ethylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7430819
(5S)-N-[(Z)-1-(4-methoxyphenyl)propan-2-ylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7988280
(5R)-N-(2-adamantylideneamino)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7430681
N-(2-amino-2-methylpropyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 119626559
(5S)-N-[(E)-1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 135848965
(5R)-N-(2-ethylphenyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7750888
(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
(5S)-N-(4-bromophenyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7946283
N-(4-hydroxybutyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 106843000

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-(pentan-3-ylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of 5-methyl-N-(pentan-3-ylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 16556263) is 5-methyl-N-(pentan-3-ylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 5-methyl-N-(pentan-3-ylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for 5-methyl-N-(pentan-3-ylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is CCC(CC)=NNC(=O)c1cc2c(s1)CCC(C)C2.
What is the InChIKey of 5-methyl-N-(pentan-3-ylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is RXJVZWNBMJKKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS/c1-4-12(5-2)16-17-15(18)14-9-11-8-10(3)6-7-13(11)19-14/h9-10H,4-8H2,1-3H3,(H,17,18).
What are the key properties of 5-methyl-N-(pentan-3-ylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
5-methyl-N-(pentan-3-ylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 278.42 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-(pentan-3-ylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 16556263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).