N-[[4-(3-methylbutoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C21H26N2O2S — CID 2124343

IUPACN-[[4-(3-methylbutoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCC(C)CCOc1ccc(C=NNC(=O)c2cc3c(s2)CCCC3)cc1
InChIInChI=1S/C21H26N2O2S/c1-15(2)11-12-25-18-9-7-16(8-10-18)14-22-23-21(24)20-13-17-5-3-4-6-19(17)26-20/h7-10,13-15H,3-6,11-12H2,1-2H3,(H,23,24)
InChIKeyBQLYEDGEDJTANM-UHFFFAOYSA-N
MW370.52 g/mol
LogP4.82
Rot. Bonds7

About N-[[4-(3-methylbutoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

N-[[4-(3-methylbutoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 2124343) has the molecular formula C21H26N2O2S and a molecular weight of 370.52 g/mol. Its IUPAC name is N-[[4-(3-methylbutoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(3-methylbutoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID2124343
Molecular FormulaC21H26N2O2S
Molecular Weight370.52 g/mol
Exact Mass370.17
IUPAC NameN-[[4-(3-methylbutoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCC(C)CCOc1ccc(C=NNC(=O)c2cc3c(s2)CCCC3)cc1
InChIInChI=1S/C21H26N2O2S/c1-15(2)11-12-25-18-9-7-16(8-10-18)14-22-23-21(24)20-13-17-5-3-4-6-19(17)26-20/h7-10,13-15H,3-6,11-12H2,1-2H3,(H,23,24)
InChIKeyBQLYEDGEDJTANM-UHFFFAOYSA-N
XLogP4.82
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(Z)-benzylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 9462390
N-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 9462526
N-[4-(2-methoxyethoxy)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 46433939
N-[(Z)-(4-methoxyphenyl)methylideneamino]-4-(3-methylbutoxy)benzamide
CID 6390033
4-(3-methylbutoxy)-N-[(4-methylphenyl)methylideneamino]benzamide
CID 4927373
N-[(4-chlorophenyl)methylideneamino]-4-(3-methylbutoxy)benzamide
CID 4927381
N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 9462691
N-[(Z)-(3-methylphenyl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 9462599
3-hydroxy-N-[(E)-[4-(3-methylbutoxy)phenyl]methylideneamino]naphthalene-2-carboxamide
CID 6902774
N-[(Z)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 9462729
2-bromo-N-[(Z)-[4-(3-methylbutoxy)phenyl]methylideneamino]benzamide
CID 7784387
4-(diethylamino)-N-[[4-(3-methylbutoxy)phenyl]methylideneamino]benzamide
CID 2329144

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-methylbutoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[[4-(3-methylbutoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 2124343) is N-[[4-(3-methylbutoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[[4-(3-methylbutoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[[4-(3-methylbutoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is CC(C)CCOc1ccc(C=NNC(=O)c2cc3c(s2)CCCC3)cc1.
What is the InChIKey of N-[[4-(3-methylbutoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is BQLYEDGEDJTANM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2S/c1-15(2)11-12-25-18-9-7-16(8-10-18)14-22-23-21(24)20-13-17-5-3-4-6-19(17)26-20/h7-10,13-15H,3-6,11-12H2,1-2H3,(H,23,24).
What are the key properties of N-[[4-(3-methylbutoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
N-[[4-(3-methylbutoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 370.52 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-methylbutoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 2124343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).