(6S)-6-tert-butyl-N-[(5-methylfuran-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C19H24N2O2S — CID 843958

IUPAC(6S)-6-tert-butyl-N-[(5-methylfuran-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1ccc(C=NNC(=O)c2csc3c2CC[C@H](C(C)(C)C)C3)o1
InChIInChI=1S/C19H24N2O2S/c1-12-5-7-14(23-12)10-20-21-18(22)16-11-24-17-9-13(19(2,3)4)6-8-15(16)17/h5,7,10-11,13H,6,8-9H2,1-4H3,(H,21,22)/t13-/m0/s1
InChIKeyZKCUFQOMGMLJEG-ZDUSSCGKSA-N
MW344.48 g/mol
LogP4.56
Rot. Bonds3

About (6S)-6-tert-butyl-N-[(5-methylfuran-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(6S)-6-tert-butyl-N-[(5-methylfuran-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 843958) has the molecular formula C19H24N2O2S and a molecular weight of 344.48 g/mol. Its IUPAC name is (6S)-6-tert-butyl-N-[(5-methylfuran-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name(6S)-6-tert-butyl-N-[(5-methylfuran-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID843958
Molecular FormulaC19H24N2O2S
Molecular Weight344.48 g/mol
Exact Mass344.16
IUPAC Name(6S)-6-tert-butyl-N-[(5-methylfuran-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1ccc(C=NNC(=O)c2csc3c2CC[C@H](C(C)(C)C)C3)o1
InChIInChI=1S/C19H24N2O2S/c1-12-5-7-14(23-12)10-20-21-18(22)16-11-24-17-9-13(19(2,3)4)6-8-15(16)17/h5,7,10-11,13H,6,8-9H2,1-4H3,(H,21,22)/t13-/m0/s1
InChIKeyZKCUFQOMGMLJEG-ZDUSSCGKSA-N
XLogP4.56
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 54.56
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

6-tert-butyl-N-[(Z)-furan-2-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 6027827
(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-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1000399
N-[(E)-(1-benzylindol-3-yl)methylideneamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 22306109
N-[(Z)-(1-benzylindol-3-yl)methylideneamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 6105524
6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl chloride
CID 82341869
(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-[(5-methylfuran-2-yl)methylideneamino]cyclopropanecarboxamide
CID 871912
(6S)-6-tert-butyl-N-(2,5-dimethoxyphenyl)-2-[(5-methylfuran-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 26874877
N-[(Z)-(4-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5410842
4-hydroxy-N-[(Z)-(5-methylfuran-2-yl)methylideneamino]benzamide
CID 5371180

Frequently Asked Questions

What is the IUPAC name of (6S)-6-tert-butyl-N-[(5-methylfuran-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of (6S)-6-tert-butyl-N-[(5-methylfuran-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 843958) is (6S)-6-tert-butyl-N-[(5-methylfuran-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for (6S)-6-tert-butyl-N-[(5-methylfuran-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for (6S)-6-tert-butyl-N-[(5-methylfuran-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1ccc(C=NNC(=O)c2csc3c2CC[C@H](C(C)(C)C)C3)o1.
What is the InChIKey of (6S)-6-tert-butyl-N-[(5-methylfuran-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is ZKCUFQOMGMLJEG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H24N2O2S/c1-12-5-7-14(23-12)10-20-21-18(22)16-11-24-17-9-13(19(2,3)4)6-8-15(16)17/h5,7,10-11,13H,6,8-9H2,1-4H3,(H,21,22)/t13-/m0/s1.
What are the key properties of (6S)-6-tert-butyl-N-[(5-methylfuran-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
(6S)-6-tert-butyl-N-[(5-methylfuran-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 344.48 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-tert-butyl-N-[(5-methylfuran-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 843958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).