2-[9-(dimethylaminosulfanylamino)-1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid

C27H31N3O2S2 — CID 144931409

IUPAC2-[9-(dimethylaminosulfanylamino)-1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid
SMILESCSN1Cc2ccc(NSN(C)C)cc2-c2c(C)c(-c3ccc(C)cc3)c(CC(=O)O)c(C)c21
InChIInChI=1S/C27H31N3O2S2/c1-16-7-9-19(10-8-16)25-18(3)26-23-13-21(28-34-29(4)5)12-11-20(23)15-30(33-6)27(26)17(2)22(25)14-24(31)32/h7-13,28H,14-15H2,1-6H3,(H,31,32)
InChIKeyPMPRRDQHNBTQEO-UHFFFAOYSA-N
MW493.70 g/mol
LogP6.71
Rot. Bonds7

About 2-[9-(dimethylaminosulfanylamino)-1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid

2-[9-(dimethylaminosulfanylamino)-1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid (PubChem CID 144931409) has the molecular formula C27H31N3O2S2 and a molecular weight of 493.70 g/mol. Its IUPAC name is 2-[9-(dimethylaminosulfanylamino)-1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[9-(dimethylaminosulfanylamino)-1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid
PubChem CID144931409
Molecular FormulaC27H31N3O2S2
Molecular Weight493.70 g/mol
Exact Mass493.19
IUPAC Name2-[9-(dimethylaminosulfanylamino)-1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid
SMILESCSN1Cc2ccc(NSN(C)C)cc2-c2c(C)c(-c3ccc(C)cc3)c(CC(=O)O)c(C)c21
InChIInChI=1S/C27H31N3O2S2/c1-16-7-9-19(10-8-16)25-18(3)26-23-13-21(28-34-29(4)5)12-11-20(23)15-30(33-6)27(26)17(2)22(25)14-24(31)32/h7-13,28H,14-15H2,1-6H3,(H,31,32)
InChIKeyPMPRRDQHNBTQEO-UHFFFAOYSA-N
XLogP6.71
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.70
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[9-(dimethylaminosulfanylamino)-1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid?
The IUPAC name of 2-[9-(dimethylaminosulfanylamino)-1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid (CID 144931409) is 2-[9-(dimethylaminosulfanylamino)-1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid.
What is the SMILES notation for 2-[9-(dimethylaminosulfanylamino)-1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid?
The canonical SMILES for 2-[9-(dimethylaminosulfanylamino)-1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid is CSN1Cc2ccc(NSN(C)C)cc2-c2c(C)c(-c3ccc(C)cc3)c(CC(=O)O)c(C)c21.
What is the InChIKey of 2-[9-(dimethylaminosulfanylamino)-1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid?
The InChIKey is PMPRRDQHNBTQEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O2S2/c1-16-7-9-19(10-8-16)25-18(3)26-23-13-21(28-34-29(4)5)12-11-20(23)15-30(33-6)27(26)17(2)22(25)14-24(31)32/h7-13,28H,14-15H2,1-6H3,(H,31,32).
What are the key properties of 2-[9-(dimethylaminosulfanylamino)-1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid?
2-[9-(dimethylaminosulfanylamino)-1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid has a molecular weight of 493.70 g/mol, XLogP of 6.71, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(dimethylaminosulfanylamino)-1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid is sourced from PubChem (CID 144931409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).