6-tert-butyl-N-[(Z)-furan-2-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C18H22N2O2S — CID 6027827

IUPAC6-tert-butyl-N-[(Z)-furan-2-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(C)(C)C1CCc2c(C(=O)N/N=C\c3ccco3)csc2C1
InChIInChI=1S/C18H22N2O2S/c1-18(2,3)12-6-7-14-15(11-23-16(14)9-12)17(21)20-19-10-13-5-4-8-22-13/h4-5,8,10-12H,6-7,9H2,1-3H3,(H,20,21)/b19-10-
InChIKeyBGJVWIOVLZQNNL-GRSHGNNSSA-N
MW330.45 g/mol
LogP4.26
Rot. Bonds3

About 6-tert-butyl-N-[(Z)-furan-2-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

6-tert-butyl-N-[(Z)-furan-2-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 6027827) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is 6-tert-butyl-N-[(Z)-furan-2-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name6-tert-butyl-N-[(Z)-furan-2-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID6027827
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Name6-tert-butyl-N-[(Z)-furan-2-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(C)(C)C1CCc2c(C(=O)N/N=C\c3ccco3)csc2C1
InChIInChI=1S/C18H22N2O2S/c1-18(2,3)12-6-7-14-15(11-23-16(14)9-12)17(21)20-19-10-13-5-4-8-22-13/h4-5,8,10-12H,6-7,9H2,1-3H3,(H,20,21)/b19-10-
InChIKeyBGJVWIOVLZQNNL-GRSHGNNSSA-N
XLogP4.26
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 54.26
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'}

Analyze 6-tert-butyl-N-[(Z)-furan-2-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Related Compounds

(6R)-6-tert-butyl-N-[(Z)-furan-2-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5412450
(6S)-6-tert-butyl-N-[(5-methylfuran-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 843958
N-[(Z)-(1-benzylindol-3-yl)methylideneamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 6105524
N-[(E)-(1-benzylindol-3-yl)methylideneamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 22306109
(6S)-6-tert-butyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1000399
6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl chloride
CID 82341869
(6R)-6-tert-butyl-N-(4-chlorophenyl)-2-(furan-2-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126089922
(6R)-N-[(3aR,4R,7R,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 124715814
(6S)-N-[(3aR,4S,7S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 98294072
N-[(Z)-furan-2-ylmethylideneamino]-2-methylbenzamide
CID 5411378
(5R)-N-[(Z)-furan-2-ylmethylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 9111477
N-[(Z)-furan-2-ylmethylideneamino]-4-methylbenzamide
CID 5402801

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-N-[(Z)-furan-2-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 6-tert-butyl-N-[(Z)-furan-2-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 6027827) is 6-tert-butyl-N-[(Z)-furan-2-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 6-tert-butyl-N-[(Z)-furan-2-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 6-tert-butyl-N-[(Z)-furan-2-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(C)(C)C1CCc2c(C(=O)N/N=C\c3ccco3)csc2C1.
What is the InChIKey of 6-tert-butyl-N-[(Z)-furan-2-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is BGJVWIOVLZQNNL-GRSHGNNSSA-N. The full InChI is InChI=1S/C18H22N2O2S/c1-18(2,3)12-6-7-14-15(11-23-16(14)9-12)17(21)20-19-10-13-5-4-8-22-13/h4-5,8,10-12H,6-7,9H2,1-3H3,(H,20,21)/b19-10-.
What are the key properties of 6-tert-butyl-N-[(Z)-furan-2-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
6-tert-butyl-N-[(Z)-furan-2-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 330.45 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-N-[(Z)-furan-2-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 6027827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).