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

C27H32N2O4S — CID 26874877

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

(6S)-6-tert-butyl-N-(2,5-dimethoxyphenyl)-2-[(5-methylfuran-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 26874877) has the molecular formula C27H32N2O4S and a molecular weight of 480.63 g/mol. Its IUPAC name is (6S)-6-tert-butyl-N-(2,5-dimethoxyphenyl)-2-[(5-methylfuran-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (6S)-6-tert-butyl-N-(2,5-dimethoxyphenyl)-2-[(5-methylfuran-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 26874877
• Molecular Formula: C27H32N2O4S
• Molecular Weight: 480.63 g/mol
• Exact Mass: 480.21
• IUPAC Name: (6S)-6-tert-butyl-N-(2,5-dimethoxyphenyl)-2-[(5-methylfuran-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: COc1ccc(OC)c(NC(=O)c2c(N=Cc3ccc(C)o3)sc3c2CC[C@H](C(C)(C)C)C3)c1
• InChI: InChI=1S/C27H32N2O4S/c1-16-7-9-19(33-16)15-28-26-24(20-11-8-17(27(2,3)4)13-23(20)34-26)25(30)29-21-14-18(31-5)10-12-22(21)32-6/h7,9-10,12,14-15,17H,8,11,13H2,1-6H3,(H,29,30)/t17-/m0/s1
• InChIKey: QJMALFKDIMJETB-KRWDZBQOSA-N
• XLogP: 6.82
• TPSA: 73.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.63
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-6-tert-butyl-N-(2,5-dimethoxyphenyl)-2-[(5-methylfuran-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of (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) is (6S)-6-tert-butyl-N-(2,5-dimethoxyphenyl)-2-[(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-(2,5-dimethoxyphenyl)-2-[(5-methylfuran-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for (6S)-6-tert-butyl-N-(2,5-dimethoxyphenyl)-2-[(5-methylfuran-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1ccc(OC)c(NC(=O)c2c(N=Cc3ccc(C)o3)sc3c2CC[C@H](C(C)(C)C)C3)c1.

What is the InChIKey of (6S)-6-tert-butyl-N-(2,5-dimethoxyphenyl)-2-[(5-methylfuran-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is QJMALFKDIMJETB-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H32N2O4S/c1-16-7-9-19(33-16)15-28-26-24(20-11-8-17(27(2,3)4)13-23(20)34-26)25(30)29-21-14-18(31-5)10-12-22(21)32-6/h7,9-10,12,14-15,17H,8,11,13H2,1-6H3,(H,29,30)/t17-/m0/s1.

What are the key properties of (6S)-6-tert-butyl-N-(2,5-dimethoxyphenyl)-2-[(5-methylfuran-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

(6S)-6-tert-butyl-N-(2,5-dimethoxyphenyl)-2-[(5-methylfuran-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 480.63 g/mol, XLogP of 6.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-6-tert-butyl-N-(2,5-dimethoxyphenyl)-2-[(5-methylfuran-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 26874877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).