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

C32H36N2O3S — CID 126083749

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

(6S)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(4-propan-2-yloxynaphthalen-1-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126083749) has the molecular formula C32H36N2O3S and a molecular weight of 528.72 g/mol. Its IUPAC name is (6S)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(4-propan-2-yloxynaphthalen-1-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (6S)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(4-propan-2-yloxynaphthalen-1-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 126083749
• Molecular Formula: C32H36N2O3S
• Molecular Weight: 528.72 g/mol
• Exact Mass: 528.24
• IUPAC Name: (6S)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(4-propan-2-yloxynaphthalen-1-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: CC(C)Oc1ccc(C=Nc2sc3c(c2C(=O)NCc2ccco2)CC[C@H](C(C)(C)C)C3)c2ccccc12
• InChI: InChI=1S/C32H36N2O3S/c1-20(2)37-27-15-12-21(24-10-6-7-11-25(24)27)18-34-31-29(30(35)33-19-23-9-8-16-36-23)26-14-13-22(32(3,4)5)17-28(26)38-31/h6-12,15-16,18,20,22H,13-14,17,19H2,1-5H3,(H,33,35)/t22-/m0/s1
• InChIKey: DYCYTYJBIYPVDJ-QFIPXVFZSA-N
• XLogP: 8.11
• TPSA: 63.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.72
LogP ≤ 5	8.11
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-[(4-propan-2-yloxynaphthalen-1-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of (6S)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(4-propan-2-yloxynaphthalen-1-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126083749) is (6S)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(4-propan-2-yloxynaphthalen-1-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-[(4-propan-2-yloxynaphthalen-1-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for (6S)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(4-propan-2-yloxynaphthalen-1-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(C)Oc1ccc(C=Nc2sc3c(c2C(=O)NCc2ccco2)CC[C@H](C(C)(C)C)C3)c2ccccc12.

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

The InChIKey is DYCYTYJBIYPVDJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C32H36N2O3S/c1-20(2)37-27-15-12-21(24-10-6-7-11-25(24)27)18-34-31-29(30(35)33-19-23-9-8-16-36-23)26-14-13-22(32(3,4)5)17-28(26)38-31/h6-12,15-16,18,20,22H,13-14,17,19H2,1-5H3,(H,33,35)/t22-/m0/s1.

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

(6S)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(4-propan-2-yloxynaphthalen-1-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 528.72 g/mol, XLogP of 8.11, 7 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-[(4-propan-2-yloxynaphthalen-1-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126083749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).