2-methylpropan-2-ol;2-[(4S)-4,6,9-trimethyl-8-(4-methylphenyl)-5-methylsulfanyl-2-phenyl-4H-furo[2,3-c]quinolin-7-yl]acetic acid

C34H39NO4S — CID 144931736

About 2-methylpropan-2-ol;2-[(4S)-4,6,9-trimethyl-8-(4-methylphenyl)-5-methylsulfanyl-2-phenyl-4H-furo[2,3-c]quinolin-7-yl]acetic acid

2-methylpropan-2-ol;2-[(4S)-4,6,9-trimethyl-8-(4-methylphenyl)-5-methylsulfanyl-2-phenyl-4H-furo[2,3-c]quinolin-7-yl]acetic acid (PubChem CID 144931736) has the molecular formula C34H39NO4S and a molecular weight of 557.76 g/mol. Its IUPAC name is 2-methylpropan-2-ol;2-[(4S)-4,6,9-trimethyl-8-(4-methylphenyl)-5-methylsulfanyl-2-phenyl-4H-furo[2,3-c]quinolin-7-yl]acetic acid.

Molecular Properties

• Compound Name: 2-methylpropan-2-ol;2-[(4S)-4,6,9-trimethyl-8-(4-methylphenyl)-5-methylsulfanyl-2-phenyl-4H-furo[2,3-c]quinolin-7-yl]acetic acid
• PubChem CID: 144931736
• Molecular Formula: C34H39NO4S
• Molecular Weight: 557.76 g/mol
• Exact Mass: 557.26
• IUPAC Name: 2-methylpropan-2-ol;2-[(4S)-4,6,9-trimethyl-8-(4-methylphenyl)-5-methylsulfanyl-2-phenyl-4H-furo[2,3-c]quinolin-7-yl]acetic acid
• SMILES: CC(C)(C)O.CSN1c2c(C)c(CC(=O)O)c(-c3ccc(C)cc3)c(C)c2-c2cc(-c3ccccc3)oc2[C@@H]1C
• InChI: InChI=1S/C30H29NO3S.C4H10O/c1-17-11-13-22(14-12-17)27-19(3)28-24-15-25(21-9-7-6-8-10-21)34-30(24)20(4)31(35-5)29(28)18(2)23(27)16-26(32)33;1-4(2,3)5/h6-15,20H,16H2,1-5H3,(H,32,33);5H,1-3H3/t20-;/m0./s1
• InChIKey: COCWFMMUCHTSEH-BDQAORGHSA-N
• XLogP: 8.77
• TPSA: 73.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.76
LogP ≤ 5	8.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methylpropan-2-ol;2-[(4S)-4,6,9-trimethyl-8-(4-methylphenyl)-5-methylsulfanyl-2-phenyl-4H-furo[2,3-c]quinolin-7-yl]acetic acid?

The IUPAC name of 2-methylpropan-2-ol;2-[(4S)-4,6,9-trimethyl-8-(4-methylphenyl)-5-methylsulfanyl-2-phenyl-4H-furo[2,3-c]quinolin-7-yl]acetic acid (CID 144931736) is 2-methylpropan-2-ol;2-[(4S)-4,6,9-trimethyl-8-(4-methylphenyl)-5-methylsulfanyl-2-phenyl-4H-furo[2,3-c]quinolin-7-yl]acetic acid.

What is the SMILES notation for 2-methylpropan-2-ol;2-[(4S)-4,6,9-trimethyl-8-(4-methylphenyl)-5-methylsulfanyl-2-phenyl-4H-furo[2,3-c]quinolin-7-yl]acetic acid?

The canonical SMILES for 2-methylpropan-2-ol;2-[(4S)-4,6,9-trimethyl-8-(4-methylphenyl)-5-methylsulfanyl-2-phenyl-4H-furo[2,3-c]quinolin-7-yl]acetic acid is CC(C)(C)O.CSN1c2c(C)c(CC(=O)O)c(-c3ccc(C)cc3)c(C)c2-c2cc(-c3ccccc3)oc2[C@@H]1C.

What is the InChIKey of 2-methylpropan-2-ol;2-[(4S)-4,6,9-trimethyl-8-(4-methylphenyl)-5-methylsulfanyl-2-phenyl-4H-furo[2,3-c]quinolin-7-yl]acetic acid?

The InChIKey is COCWFMMUCHTSEH-BDQAORGHSA-N. The full InChI is InChI=1S/C30H29NO3S.C4H10O/c1-17-11-13-22(14-12-17)27-19(3)28-24-15-25(21-9-7-6-8-10-21)34-30(24)20(4)31(35-5)29(28)18(2)23(27)16-26(32)33;1-4(2,3)5/h6-15,20H,16H2,1-5H3,(H,32,33);5H,1-3H3/t20-;/m0./s1.

What are the key properties of 2-methylpropan-2-ol;2-[(4S)-4,6,9-trimethyl-8-(4-methylphenyl)-5-methylsulfanyl-2-phenyl-4H-furo[2,3-c]quinolin-7-yl]acetic acid?

2-methylpropan-2-ol;2-[(4S)-4,6,9-trimethyl-8-(4-methylphenyl)-5-methylsulfanyl-2-phenyl-4H-furo[2,3-c]quinolin-7-yl]acetic acid has a molecular weight of 557.76 g/mol, XLogP of 8.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropan-2-ol;2-[(4S)-4,6,9-trimethyl-8-(4-methylphenyl)-5-methylsulfanyl-2-phenyl-4H-furo[2,3-c]quinolin-7-yl]acetic acid is sourced from PubChem (CID 144931736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).