propan-2-yl 4-[5-[[(6R)-6-tert-butyl-3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]furan-2-yl]-3-methylbenzoate

C35H38N2O4S — CID 126122478

About propan-2-yl 4-[5-[[(6R)-6-tert-butyl-3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]furan-2-yl]-3-methylbenzoate

propan-2-yl 4-[5-[[(6R)-6-tert-butyl-3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]furan-2-yl]-3-methylbenzoate (PubChem CID 126122478) has the molecular formula C35H38N2O4S and a molecular weight of 582.77 g/mol. Its IUPAC name is propan-2-yl 4-[5-[[(6R)-6-tert-butyl-3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]furan-2-yl]-3-methylbenzoate.

Molecular Properties

• Compound Name: propan-2-yl 4-[5-[[(6R)-6-tert-butyl-3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]furan-2-yl]-3-methylbenzoate
• PubChem CID: 126122478
• Molecular Formula: C35H38N2O4S
• Molecular Weight: 582.77 g/mol
• Exact Mass: 582.26
• IUPAC Name: propan-2-yl 4-[5-[[(6R)-6-tert-butyl-3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]furan-2-yl]-3-methylbenzoate
• SMILES: Cc1cc(C(=O)OC(C)C)ccc1-c1ccc(C=Nc2sc3c(c2C(=O)Nc2ccccc2)CC[C@@H](C(C)(C)C)C3)o1
• InChI: InChI=1S/C35H38N2O4S/c1-21(2)40-34(39)23-12-15-27(22(3)18-23)29-17-14-26(41-29)20-36-33-31(32(38)37-25-10-8-7-9-11-25)28-16-13-24(35(4,5)6)19-30(28)42-33/h7-12,14-15,17-18,20-21,24H,13,16,19H2,1-6H3,(H,37,38)/t24-/m1/s1
• InChIKey: UHABNZJYHTWIML-XMMPIXPASA-N
• XLogP: 9.04
• TPSA: 80.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.77
LogP ≤ 5	9.04
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 propan-2-yl 4-[5-[[(6R)-6-tert-butyl-3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]furan-2-yl]-3-methylbenzoate?

The IUPAC name of propan-2-yl 4-[5-[[(6R)-6-tert-butyl-3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]furan-2-yl]-3-methylbenzoate (CID 126122478) is propan-2-yl 4-[5-[[(6R)-6-tert-butyl-3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]furan-2-yl]-3-methylbenzoate.

What is the SMILES notation for propan-2-yl 4-[5-[[(6R)-6-tert-butyl-3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]furan-2-yl]-3-methylbenzoate?

The canonical SMILES for propan-2-yl 4-[5-[[(6R)-6-tert-butyl-3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]furan-2-yl]-3-methylbenzoate is Cc1cc(C(=O)OC(C)C)ccc1-c1ccc(C=Nc2sc3c(c2C(=O)Nc2ccccc2)CC[C@@H](C(C)(C)C)C3)o1.

What is the InChIKey of propan-2-yl 4-[5-[[(6R)-6-tert-butyl-3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]furan-2-yl]-3-methylbenzoate?

The InChIKey is UHABNZJYHTWIML-XMMPIXPASA-N. The full InChI is InChI=1S/C35H38N2O4S/c1-21(2)40-34(39)23-12-15-27(22(3)18-23)29-17-14-26(41-29)20-36-33-31(32(38)37-25-10-8-7-9-11-25)28-16-13-24(35(4,5)6)19-30(28)42-33/h7-12,14-15,17-18,20-21,24H,13,16,19H2,1-6H3,(H,37,38)/t24-/m1/s1.

What are the key properties of propan-2-yl 4-[5-[[(6R)-6-tert-butyl-3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]furan-2-yl]-3-methylbenzoate?

propan-2-yl 4-[5-[[(6R)-6-tert-butyl-3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]furan-2-yl]-3-methylbenzoate has a molecular weight of 582.77 g/mol, XLogP of 9.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 4-[5-[[(6R)-6-tert-butyl-3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]furan-2-yl]-3-methylbenzoate is sourced from PubChem (CID 126122478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).