2-[2-(3,4-dihydro-2H-chromen-6-yl)-10-fluoro-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid

C27H26FNO3S — CID 146207948

IUPAC2-[2-(3,4-dihydro-2H-chromen-6-yl)-10-fluoro-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid
SMILESCSN1Cc2cccc(F)c2-c2c(C)c(-c3ccc4c(c3)CCCO4)c(CC(=O)O)c(C)c21
InChIInChI=1S/C27H26FNO3S/c1-15-20(13-23(30)31)24(18-9-10-22-17(12-18)7-5-11-32-22)16(2)25-26-19(6-4-8-21(26)28)14-29(33-3)27(15)25/h4,6,8-10,12H,5,7,11,13-14H2,1-3H3,(H,30,31)
InChIKeyNGRYPJYOJFLJPK-UHFFFAOYSA-N
MW463.57 g/mol
LogP6.33
Rot. Bonds4

About 2-[2-(3,4-dihydro-2H-chromen-6-yl)-10-fluoro-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid

2-[2-(3,4-dihydro-2H-chromen-6-yl)-10-fluoro-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid (PubChem CID 146207948) has the molecular formula C27H26FNO3S and a molecular weight of 463.57 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-2H-chromen-6-yl)-10-fluoro-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(3,4-dihydro-2H-chromen-6-yl)-10-fluoro-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid
PubChem CID146207948
Molecular FormulaC27H26FNO3S
Molecular Weight463.57 g/mol
Exact Mass463.16
IUPAC Name2-[2-(3,4-dihydro-2H-chromen-6-yl)-10-fluoro-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid
SMILESCSN1Cc2cccc(F)c2-c2c(C)c(-c3ccc4c(c3)CCCO4)c(CC(=O)O)c(C)c21
InChIInChI=1S/C27H26FNO3S/c1-15-20(13-23(30)31)24(18-9-10-22-17(12-18)7-5-11-32-22)16(2)25-26-19(6-4-8-21(26)28)14-29(33-3)27(15)25/h4,6,8-10,12H,5,7,11,13-14H2,1-3H3,(H,30,31)
InChIKeyNGRYPJYOJFLJPK-UHFFFAOYSA-N
XLogP6.33
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.57
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[2-(3,4-dihydro-2H-chromen-6-yl)-10-fluoro-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid?
The IUPAC name of 2-[2-(3,4-dihydro-2H-chromen-6-yl)-10-fluoro-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid (CID 146207948) is 2-[2-(3,4-dihydro-2H-chromen-6-yl)-10-fluoro-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid.
What is the SMILES notation for 2-[2-(3,4-dihydro-2H-chromen-6-yl)-10-fluoro-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid?
The canonical SMILES for 2-[2-(3,4-dihydro-2H-chromen-6-yl)-10-fluoro-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid is CSN1Cc2cccc(F)c2-c2c(C)c(-c3ccc4c(c3)CCCO4)c(CC(=O)O)c(C)c21.
What is the InChIKey of 2-[2-(3,4-dihydro-2H-chromen-6-yl)-10-fluoro-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid?
The InChIKey is NGRYPJYOJFLJPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FNO3S/c1-15-20(13-23(30)31)24(18-9-10-22-17(12-18)7-5-11-32-22)16(2)25-26-19(6-4-8-21(26)28)14-29(33-3)27(15)25/h4,6,8-10,12H,5,7,11,13-14H2,1-3H3,(H,30,31).
What are the key properties of 2-[2-(3,4-dihydro-2H-chromen-6-yl)-10-fluoro-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid?
2-[2-(3,4-dihydro-2H-chromen-6-yl)-10-fluoro-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid has a molecular weight of 463.57 g/mol, XLogP of 6.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dihydro-2H-chromen-6-yl)-10-fluoro-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid is sourced from PubChem (CID 146207948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).