ethane;4-fluoro-N-[1-(8-methyl-4-phenyl-[1]benzofuro[3,2-b]pyridin-6-yl)ethyl]-2-methylsulfanylaniline

C29H29FN2OS — CID 177366674

IUPACethane;4-fluoro-N-[1-(8-methyl-4-phenyl-[1]benzofuro[3,2-b]pyridin-6-yl)ethyl]-2-methylsulfanylaniline
SMILESCC.CSc1cc(F)ccc1NC(C)c1cc(C)cc2c1oc1c(-c3ccccc3)ccnc12
InChIInChI=1S/C27H23FN2OS.C2H6/c1-16-13-21(17(2)30-23-10-9-19(28)15-24(23)32-3)26-22(14-16)25-27(31-26)20(11-12-29-25)18-7-5-4-6-8-18;1-2/h4-15,17,30H,1-3H3;1-2H3
InChIKeyQWLGPDZJOQKUDY-UHFFFAOYSA-N
MW472.63 g/mol
LogP9.02
Rot. Bonds5

About ethane;4-fluoro-N-[1-(8-methyl-4-phenyl-[1]benzofuro[3,2-b]pyridin-6-yl)ethyl]-2-methylsulfanylaniline

ethane;4-fluoro-N-[1-(8-methyl-4-phenyl-[1]benzofuro[3,2-b]pyridin-6-yl)ethyl]-2-methylsulfanylaniline (PubChem CID 177366674) has the molecular formula C29H29FN2OS and a molecular weight of 472.63 g/mol. Its IUPAC name is ethane;4-fluoro-N-[1-(8-methyl-4-phenyl-[1]benzofuro[3,2-b]pyridin-6-yl)ethyl]-2-methylsulfanylaniline.

Molecular Properties

Compound Nameethane;4-fluoro-N-[1-(8-methyl-4-phenyl-[1]benzofuro[3,2-b]pyridin-6-yl)ethyl]-2-methylsulfanylaniline
PubChem CID177366674
Molecular FormulaC29H29FN2OS
Molecular Weight472.63 g/mol
Exact Mass472.20
IUPAC Nameethane;4-fluoro-N-[1-(8-methyl-4-phenyl-[1]benzofuro[3,2-b]pyridin-6-yl)ethyl]-2-methylsulfanylaniline
SMILESCC.CSc1cc(F)ccc1NC(C)c1cc(C)cc2c1oc1c(-c3ccccc3)ccnc12
InChIInChI=1S/C27H23FN2OS.C2H6/c1-16-13-21(17(2)30-23-10-9-19(28)15-24(23)32-3)26-22(14-16)25-27(31-26)20(11-12-29-25)18-7-5-4-6-8-18;1-2/h4-15,17,30H,1-3H3;1-2H3
InChIKeyQWLGPDZJOQKUDY-UHFFFAOYSA-N
XLogP9.02
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.63
LogP ≤ 59.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethane;4-fluoro-N-[1-(8-methyl-4-phenyl-[1]benzofuro[3,2-b]pyridin-6-yl)ethyl]-2-methylsulfanylaniline with MolForge

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Launch Full Analysis

Related Compounds

methyl 6-chloro-3-[1-(8-methyl-4-phenyl-[1]benzofuro[3,2-b]pyridin-6-yl)ethylamino]pyridine-2-carboxylate
CID 177366659
6-chloro-N-[(1R)-1-(8-methyl-4-phenyl-[1]benzofuro[3,2-b]pyridin-6-yl)ethyl]-2-(2H-tetrazol-5-yl)pyridin-3-amine
CID 177366931
2-[[(1R)-1-[8-methyl-4-(2-methyl-1,3-thiazol-5-yl)-[1]benzofuro[3,2-b]pyridin-6-yl]ethyl]amino]benzoic acid
CID 177366782
2-[[(1R)-1-[4-(3,6-dihydro-2H-pyran-4-yl)-8-methyl-[1]benzofuro[3,2-b]pyridin-6-yl]ethyl]amino]benzoic acid
CID 177366934
6-(1-bromoethyl)-8-methyl-4-pyridin-3-yl-[1]benzofuro[3,2-b]pyridine
CID 177366777
8-[1-[(2-fluoro-3-pyridinyl)amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 169270678
8-[1-[[2-(2-fluorophenyl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 174203272
8-[(1R)-1-[(2-chloro-6-methyl-3-pyridinyl)amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 174170947
8-[(1R)-1-[[2-(2,6-difluorophenyl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 174170867
8-[(1R)-1-[[2-(difluoromethyl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 169269764
2-[1-[8-methyl-4-[(3R)-oxolan-3-yl]-[1]benzofuro[3,2-b]pyridin-6-yl]ethylamino]benzoic acid
CID 177366706
3-[[(1R)-1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-6-methylpyridine-2-carboxylic acid
CID 166111468

Frequently Asked Questions

What is the IUPAC name of ethane;4-fluoro-N-[1-(8-methyl-4-phenyl-[1]benzofuro[3,2-b]pyridin-6-yl)ethyl]-2-methylsulfanylaniline?
The IUPAC name of ethane;4-fluoro-N-[1-(8-methyl-4-phenyl-[1]benzofuro[3,2-b]pyridin-6-yl)ethyl]-2-methylsulfanylaniline (CID 177366674) is ethane;4-fluoro-N-[1-(8-methyl-4-phenyl-[1]benzofuro[3,2-b]pyridin-6-yl)ethyl]-2-methylsulfanylaniline.
What is the SMILES notation for ethane;4-fluoro-N-[1-(8-methyl-4-phenyl-[1]benzofuro[3,2-b]pyridin-6-yl)ethyl]-2-methylsulfanylaniline?
The canonical SMILES for ethane;4-fluoro-N-[1-(8-methyl-4-phenyl-[1]benzofuro[3,2-b]pyridin-6-yl)ethyl]-2-methylsulfanylaniline is CC.CSc1cc(F)ccc1NC(C)c1cc(C)cc2c1oc1c(-c3ccccc3)ccnc12.
What is the InChIKey of ethane;4-fluoro-N-[1-(8-methyl-4-phenyl-[1]benzofuro[3,2-b]pyridin-6-yl)ethyl]-2-methylsulfanylaniline?
The InChIKey is QWLGPDZJOQKUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN2OS.C2H6/c1-16-13-21(17(2)30-23-10-9-19(28)15-24(23)32-3)26-22(14-16)25-27(31-26)20(11-12-29-25)18-7-5-4-6-8-18;1-2/h4-15,17,30H,1-3H3;1-2H3.
What are the key properties of ethane;4-fluoro-N-[1-(8-methyl-4-phenyl-[1]benzofuro[3,2-b]pyridin-6-yl)ethyl]-2-methylsulfanylaniline?
ethane;4-fluoro-N-[1-(8-methyl-4-phenyl-[1]benzofuro[3,2-b]pyridin-6-yl)ethyl]-2-methylsulfanylaniline has a molecular weight of 472.63 g/mol, XLogP of 9.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-fluoro-N-[1-(8-methyl-4-phenyl-[1]benzofuro[3,2-b]pyridin-6-yl)ethyl]-2-methylsulfanylaniline is sourced from PubChem (CID 177366674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).