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

C28H31N3O2S — CID 126090860

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

(6S)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(1-methylindol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126090860) has the molecular formula C28H31N3O2S and a molecular weight of 473.64 g/mol. Its IUPAC name is (6S)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(1-methylindol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (6S)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(1-methylindol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 126090860
• Molecular Formula: C28H31N3O2S
• Molecular Weight: 473.64 g/mol
• Exact Mass: 473.21
• IUPAC Name: (6S)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(1-methylindol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: Cn1cc(C=Nc2sc3c(c2C(=O)NCc2ccco2)CC[C@H](C(C)(C)C)C3)c2ccccc21
• InChI: InChI=1S/C28H31N3O2S/c1-28(2,3)19-11-12-22-24(14-19)34-27(25(22)26(32)29-16-20-8-7-13-33-20)30-15-18-17-31(4)23-10-6-5-9-21(18)23/h5-10,13,15,17,19H,11-12,14,16H2,1-4H3,(H,29,32)/t19-/m0/s1
• InChIKey: MDPRZCJQNDCPEA-IBGZPJMESA-N
• XLogP: 6.66
• TPSA: 59.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.64
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-(furan-2-ylmethyl)-2-[(1-methylindol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of (6S)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(1-methylindol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126090860) is (6S)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(1-methylindol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for (6S)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(1-methylindol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cn1cc(C=Nc2sc3c(c2C(=O)NCc2ccco2)CC[C@H](C(C)(C)C)C3)c2ccccc21.

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

The InChIKey is MDPRZCJQNDCPEA-IBGZPJMESA-N. The full InChI is InChI=1S/C28H31N3O2S/c1-28(2,3)19-11-12-22-24(14-19)34-27(25(22)26(32)29-16-20-8-7-13-33-20)30-15-18-17-31(4)23-10-6-5-9-21(18)23/h5-10,13,15,17,19H,11-12,14,16H2,1-4H3,(H,29,32)/t19-/m0/s1.

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

(6S)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(1-methylindol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 473.64 g/mol, XLogP of 6.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(1-methylindol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126090860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).