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

C30H37N3O2S — CID 126091131

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

(6S)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126091131) has the molecular formula C30H37N3O2S and a molecular weight of 503.71 g/mol. Its IUPAC name is (6S)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (6S)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 126091131
• Molecular Formula: C30H37N3O2S
• Molecular Weight: 503.71 g/mol
• Exact Mass: 503.26
• IUPAC Name: (6S)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: Cc1cc(N2CCCC2)ccc1C=Nc1sc2c(c1C(=O)NCc1ccco1)CC[C@H](C(C)(C)C)C2
• InChI: InChI=1S/C30H37N3O2S/c1-20-16-23(33-13-5-6-14-33)11-9-21(20)18-32-29-27(28(34)31-19-24-8-7-15-35-24)25-12-10-22(30(2,3)4)17-26(25)36-29/h7-9,11,15-16,18,22H,5-6,10,12-14,17,19H2,1-4H3,(H,31,34)/t22-/m0/s1
• InChIKey: WCCLLOYKWSITFL-QFIPXVFZSA-N
• XLogP: 7.08
• TPSA: 57.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.71
LogP ≤ 5	7.08
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-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of (6S)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126091131) is (6S)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(2-methyl-4-pyrrolidin-1-ylphenyl)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-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for (6S)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1cc(N2CCCC2)ccc1C=Nc1sc2c(c1C(=O)NCc1ccco1)CC[C@H](C(C)(C)C)C2.

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

The InChIKey is WCCLLOYKWSITFL-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H37N3O2S/c1-20-16-23(33-13-5-6-14-33)11-9-21(20)18-32-29-27(28(34)31-19-24-8-7-15-35-24)25-12-10-22(30(2,3)4)17-26(25)36-29/h7-9,11,15-16,18,22H,5-6,10,12-14,17,19H2,1-4H3,(H,31,34)/t22-/m0/s1.

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

(6S)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 503.71 g/mol, XLogP of 7.08, 6 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-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126091131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).