(6R)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(3,4,5-trimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C28H34N2O5S — CID 126084884

About (6R)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(3,4,5-trimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(6R)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(3,4,5-trimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126084884) has the molecular formula C28H34N2O5S and a molecular weight of 510.66 g/mol. Its IUPAC name is (6R)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(3,4,5-trimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (6R)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(3,4,5-trimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 126084884
• Molecular Formula: C28H34N2O5S
• Molecular Weight: 510.66 g/mol
• Exact Mass: 510.22
• IUPAC Name: (6R)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(3,4,5-trimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: COc1cc(C=Nc2sc3c(c2C(=O)NCc2ccco2)CC[C@@H](C(C)(C)C)C3)cc(OC)c1OC
• InChI: InChI=1S/C28H34N2O5S/c1-28(2,3)18-9-10-20-23(14-18)36-27(24(20)26(31)29-16-19-8-7-11-35-19)30-15-17-12-21(32-4)25(34-6)22(13-17)33-5/h7-8,11-13,15,18H,9-10,14,16H2,1-6H3,(H,29,31)/t18-/m1/s1
• InChIKey: IMUXGMVYMWJNBJ-GOSISDBHSA-N
• XLogP: 6.20
• TPSA: 82.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.66
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(3,4,5-trimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of (6R)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(3,4,5-trimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126084884) is (6R)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(3,4,5-trimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for (6R)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(3,4,5-trimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for (6R)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(3,4,5-trimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1cc(C=Nc2sc3c(c2C(=O)NCc2ccco2)CC[C@@H](C(C)(C)C)C3)cc(OC)c1OC.

What is the InChIKey of (6R)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(3,4,5-trimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is IMUXGMVYMWJNBJ-GOSISDBHSA-N. The full InChI is InChI=1S/C28H34N2O5S/c1-28(2,3)18-9-10-20-23(14-18)36-27(24(20)26(31)29-16-19-8-7-11-35-19)30-15-17-12-21(32-4)25(34-6)22(13-17)33-5/h7-8,11-13,15,18H,9-10,14,16H2,1-6H3,(H,29,31)/t18-/m1/s1.

What are the key properties of (6R)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(3,4,5-trimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

(6R)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(3,4,5-trimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 510.66 g/mol, XLogP of 6.20, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(3,4,5-trimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126084884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).