2-[2-(4-chloro-2-hydroxyphenyl)-8-(dimethylamino)-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol

C30H37ClN2O4S — CID 144931424

About 2-[2-(4-chloro-2-hydroxyphenyl)-8-(dimethylamino)-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol

2-[2-(4-chloro-2-hydroxyphenyl)-8-(dimethylamino)-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol (PubChem CID 144931424) has the molecular formula C30H37ClN2O4S and a molecular weight of 557.16 g/mol. Its IUPAC name is 2-[2-(4-chloro-2-hydroxyphenyl)-8-(dimethylamino)-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol.

Molecular Properties

• Compound Name: 2-[2-(4-chloro-2-hydroxyphenyl)-8-(dimethylamino)-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol
• PubChem CID: 144931424
• Molecular Formula: C30H37ClN2O4S
• Molecular Weight: 557.16 g/mol
• Exact Mass: 556.22
• IUPAC Name: 2-[2-(4-chloro-2-hydroxyphenyl)-8-(dimethylamino)-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol
• SMILES: CC(C)(C)O.CSN1Cc2cc(N(C)C)ccc2-c2c(C)c(-c3ccc(Cl)cc3O)c(CC(=O)O)c(C)c21
• InChI: InChI=1S/C26H27ClN2O3S.C4H10O/c1-14-21(12-23(31)32)24(20-8-6-17(27)11-22(20)30)15(2)25-19-9-7-18(28(3)4)10-16(19)13-29(33-5)26(14)25;1-4(2,3)5/h6-11,30H,12-13H2,1-5H3,(H,31,32);5H,1-3H3
• InChIKey: NQFFHGCIDPEZGG-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 84.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.16
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	3
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-[2-(4-chloro-2-hydroxyphenyl)-8-(dimethylamino)-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol?

The IUPAC name of 2-[2-(4-chloro-2-hydroxyphenyl)-8-(dimethylamino)-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol (CID 144931424) is 2-[2-(4-chloro-2-hydroxyphenyl)-8-(dimethylamino)-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol.

What is the SMILES notation for 2-[2-(4-chloro-2-hydroxyphenyl)-8-(dimethylamino)-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol?

The canonical SMILES for 2-[2-(4-chloro-2-hydroxyphenyl)-8-(dimethylamino)-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol is CC(C)(C)O.CSN1Cc2cc(N(C)C)ccc2-c2c(C)c(-c3ccc(Cl)cc3O)c(CC(=O)O)c(C)c21.

What is the InChIKey of 2-[2-(4-chloro-2-hydroxyphenyl)-8-(dimethylamino)-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol?

The InChIKey is NQFFHGCIDPEZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2O3S.C4H10O/c1-14-21(12-23(31)32)24(20-8-6-17(27)11-22(20)30)15(2)25-19-9-7-18(28(3)4)10-16(19)13-29(33-5)26(14)25;1-4(2,3)5/h6-11,30H,12-13H2,1-5H3,(H,31,32);5H,1-3H3.

What are the key properties of 2-[2-(4-chloro-2-hydroxyphenyl)-8-(dimethylamino)-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol?

2-[2-(4-chloro-2-hydroxyphenyl)-8-(dimethylamino)-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol has a molecular weight of 557.16 g/mol, XLogP of 7.06, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-chloro-2-hydroxyphenyl)-8-(dimethylamino)-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol is sourced from PubChem (CID 144931424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).