(6S)-6-tert-butyl-2-[(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C30H38N2O4S — CID 126085801

About (6S)-6-tert-butyl-2-[(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(6S)-6-tert-butyl-2-[(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126085801) has the molecular formula C30H38N2O4S and a molecular weight of 522.71 g/mol. Its IUPAC name is (6S)-6-tert-butyl-2-[(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (6S)-6-tert-butyl-2-[(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 126085801
• Molecular Formula: C30H38N2O4S
• Molecular Weight: 522.71 g/mol
• Exact Mass: 522.26
• IUPAC Name: (6S)-6-tert-butyl-2-[(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: CCOc1cc(C=Nc2sc3c(c2C(=O)NCc2ccco2)CC[C@H](C(C)(C)C)C3)ccc1OC(C)C
• InChI: InChI=1S/C30H38N2O4S/c1-7-34-25-15-20(10-13-24(25)36-19(2)3)17-32-29-27(28(33)31-18-22-9-8-14-35-22)23-12-11-21(30(4,5)6)16-26(23)37-29/h8-10,13-15,17,19,21H,7,11-12,16,18H2,1-6H3,(H,31,33)/t21-/m0/s1
• InChIKey: BFUMEJWLOCBHGJ-NRFANRHFSA-N
• XLogP: 7.36
• TPSA: 73.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.71
LogP ≤ 5	7.36
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-2-[(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of (6S)-6-tert-butyl-2-[(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126085801) is (6S)-6-tert-butyl-2-[(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for (6S)-6-tert-butyl-2-[(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CCOc1cc(C=Nc2sc3c(c2C(=O)NCc2ccco2)CC[C@H](C(C)(C)C)C3)ccc1OC(C)C.

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

The InChIKey is BFUMEJWLOCBHGJ-NRFANRHFSA-N. The full InChI is InChI=1S/C30H38N2O4S/c1-7-34-25-15-20(10-13-24(25)36-19(2)3)17-32-29-27(28(33)31-18-22-9-8-14-35-22)23-12-11-21(30(4,5)6)16-26(23)37-29/h8-10,13-15,17,19,21H,7,11-12,16,18H2,1-6H3,(H,31,33)/t21-/m0/s1.

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

(6S)-6-tert-butyl-2-[(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 522.71 g/mol, XLogP of 7.36, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-6-tert-butyl-2-[(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126085801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).