2-[5-(3,4-dihydro-2H-chromen-6-yl)-7-methyl-2-phenyl-10-thia-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethane

C33H38N2O4S — CID 144960036

About 2-[5-(3,4-dihydro-2H-chromen-6-yl)-7-methyl-2-phenyl-10-thia-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethane

2-[5-(3,4-dihydro-2H-chromen-6-yl)-7-methyl-2-phenyl-10-thia-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethane (PubChem CID 144960036) has the molecular formula C33H38N2O4S and a molecular weight of 558.74 g/mol. Its IUPAC name is 2-[5-(3,4-dihydro-2H-chromen-6-yl)-7-methyl-2-phenyl-10-thia-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethane.

Molecular Properties

• Compound Name: 2-[5-(3,4-dihydro-2H-chromen-6-yl)-7-methyl-2-phenyl-10-thia-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethane
• PubChem CID: 144960036
• Molecular Formula: C33H38N2O4S
• Molecular Weight: 558.74 g/mol
• Exact Mass: 558.26
• IUPAC Name: 2-[5-(3,4-dihydro-2H-chromen-6-yl)-7-methyl-2-phenyl-10-thia-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethane
• SMILES: CC.Cc1c(C(OC(C)(C)C)C(=O)O)c(-c2ccc3c(c2)CCCO3)c2cc(-c3ccccc3)n3c2c1NSC3
• InChI: InChI=1S/C31H32N2O4S.C2H6/c1-18-25(29(30(34)35)37-31(2,3)4)26(21-12-13-24-20(15-21)11-8-14-36-24)22-16-23(19-9-6-5-7-10-19)33-17-38-32-27(18)28(22)33;1-2/h5-7,9-10,12-13,15-16,29,32H,8,11,14,17H2,1-4H3,(H,34,35);1-2H3
• InChIKey: YMUDXWOQCKRIIS-UHFFFAOYSA-N
• XLogP: 8.61
• TPSA: 72.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.74
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,4-dihydro-2H-chromen-6-yl)-7-methyl-2-phenyl-10-thia-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethane?

The IUPAC name of 2-[5-(3,4-dihydro-2H-chromen-6-yl)-7-methyl-2-phenyl-10-thia-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethane (CID 144960036) is 2-[5-(3,4-dihydro-2H-chromen-6-yl)-7-methyl-2-phenyl-10-thia-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethane.

What is the SMILES notation for 2-[5-(3,4-dihydro-2H-chromen-6-yl)-7-methyl-2-phenyl-10-thia-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethane?

The canonical SMILES for 2-[5-(3,4-dihydro-2H-chromen-6-yl)-7-methyl-2-phenyl-10-thia-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethane is CC.Cc1c(C(OC(C)(C)C)C(=O)O)c(-c2ccc3c(c2)CCCO3)c2cc(-c3ccccc3)n3c2c1NSC3.

What is the InChIKey of 2-[5-(3,4-dihydro-2H-chromen-6-yl)-7-methyl-2-phenyl-10-thia-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethane?

The InChIKey is YMUDXWOQCKRIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O4S.C2H6/c1-18-25(29(30(34)35)37-31(2,3)4)26(21-12-13-24-20(15-21)11-8-14-36-24)22-16-23(19-9-6-5-7-10-19)33-17-38-32-27(18)28(22)33;1-2/h5-7,9-10,12-13,15-16,29,32H,8,11,14,17H2,1-4H3,(H,34,35);1-2H3.

What are the key properties of 2-[5-(3,4-dihydro-2H-chromen-6-yl)-7-methyl-2-phenyl-10-thia-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethane?

2-[5-(3,4-dihydro-2H-chromen-6-yl)-7-methyl-2-phenyl-10-thia-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethane has a molecular weight of 558.74 g/mol, XLogP of 8.61, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(3,4-dihydro-2H-chromen-6-yl)-7-methyl-2-phenyl-10-thia-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethane is sourced from PubChem (CID 144960036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).