N-[2-[(Z)-1-methylsulfanylprop-1-enyl]-5,6-dihydrobenzo[f]quinoxalin-3-yl]-3-phenylpropanamide

C25H25N3OS — CID 143000956

IUPACN-[2-[(Z)-1-methylsulfanylprop-1-enyl]-5,6-dihydrobenzo[f]quinoxalin-3-yl]-3-phenylpropanamide
SMILESC/C=C(\SC)c1nc2c(nc1NC(=O)CCc1ccccc1)CCc1ccccc1-2
InChIInChI=1S/C25H25N3OS/c1-3-21(30-2)24-25(27-22(29)16-13-17-9-5-4-6-10-17)26-20-15-14-18-11-7-8-12-19(18)23(20)28-24/h3-12H,13-16H2,1-2H3,(H,26,27,29)/b21-3-
InChIKeyNPPLZVHXRPEYIY-OSSHXBFKSA-N
MW415.56 g/mol
LogP5.54
Rot. Bonds6

About N-[2-[(Z)-1-methylsulfanylprop-1-enyl]-5,6-dihydrobenzo[f]quinoxalin-3-yl]-3-phenylpropanamide

N-[2-[(Z)-1-methylsulfanylprop-1-enyl]-5,6-dihydrobenzo[f]quinoxalin-3-yl]-3-phenylpropanamide (PubChem CID 143000956) has the molecular formula C25H25N3OS and a molecular weight of 415.56 g/mol. Its IUPAC name is N-[2-[(Z)-1-methylsulfanylprop-1-enyl]-5,6-dihydrobenzo[f]quinoxalin-3-yl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[2-[(Z)-1-methylsulfanylprop-1-enyl]-5,6-dihydrobenzo[f]quinoxalin-3-yl]-3-phenylpropanamide
PubChem CID143000956
Molecular FormulaC25H25N3OS
Molecular Weight415.56 g/mol
Exact Mass415.17
IUPAC NameN-[2-[(Z)-1-methylsulfanylprop-1-enyl]-5,6-dihydrobenzo[f]quinoxalin-3-yl]-3-phenylpropanamide
SMILESC/C=C(\SC)c1nc2c(nc1NC(=O)CCc1ccccc1)CCc1ccccc1-2
InChIInChI=1S/C25H25N3OS/c1-3-21(30-2)24-25(27-22(29)16-13-17-9-5-4-6-10-17)26-20-15-14-18-11-7-8-12-19(18)23(20)28-24/h3-12H,13-16H2,1-2H3,(H,26,27,29)/b21-3-
InChIKeyNPPLZVHXRPEYIY-OSSHXBFKSA-N
XLogP5.54
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.56
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(Z)-1-methylsulfanylprop-1-enyl]-5,6-dihydrobenzo[f]quinoxalin-3-yl]-3-phenylpropanamide?
The IUPAC name of N-[2-[(Z)-1-methylsulfanylprop-1-enyl]-5,6-dihydrobenzo[f]quinoxalin-3-yl]-3-phenylpropanamide (CID 143000956) is N-[2-[(Z)-1-methylsulfanylprop-1-enyl]-5,6-dihydrobenzo[f]quinoxalin-3-yl]-3-phenylpropanamide.
What is the SMILES notation for N-[2-[(Z)-1-methylsulfanylprop-1-enyl]-5,6-dihydrobenzo[f]quinoxalin-3-yl]-3-phenylpropanamide?
The canonical SMILES for N-[2-[(Z)-1-methylsulfanylprop-1-enyl]-5,6-dihydrobenzo[f]quinoxalin-3-yl]-3-phenylpropanamide is C/C=C(\SC)c1nc2c(nc1NC(=O)CCc1ccccc1)CCc1ccccc1-2.
What is the InChIKey of N-[2-[(Z)-1-methylsulfanylprop-1-enyl]-5,6-dihydrobenzo[f]quinoxalin-3-yl]-3-phenylpropanamide?
The InChIKey is NPPLZVHXRPEYIY-OSSHXBFKSA-N. The full InChI is InChI=1S/C25H25N3OS/c1-3-21(30-2)24-25(27-22(29)16-13-17-9-5-4-6-10-17)26-20-15-14-18-11-7-8-12-19(18)23(20)28-24/h3-12H,13-16H2,1-2H3,(H,26,27,29)/b21-3-.
What are the key properties of N-[2-[(Z)-1-methylsulfanylprop-1-enyl]-5,6-dihydrobenzo[f]quinoxalin-3-yl]-3-phenylpropanamide?
N-[2-[(Z)-1-methylsulfanylprop-1-enyl]-5,6-dihydrobenzo[f]quinoxalin-3-yl]-3-phenylpropanamide has a molecular weight of 415.56 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(Z)-1-methylsulfanylprop-1-enyl]-5,6-dihydrobenzo[f]quinoxalin-3-yl]-3-phenylpropanamide is sourced from PubChem (CID 143000956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).