2,3-dimethyl-5,6-dihydroquinoxaline;4-(3,5-dimethylphenyl)-2-fluoroquinazoline;ethane;methanethiol;1,2-xylene

C39H51FN4S — CID 163248636

IUPAC2,3-dimethyl-5,6-dihydroquinoxaline;4-(3,5-dimethylphenyl)-2-fluoroquinazoline;ethane;methanethiol;1,2-xylene
SMILESCC.CC.CS.Cc1cc(C)cc(-c2nc(F)nc3ccccc23)c1.Cc1ccccc1C.Cc1nc2c(nc1C)CCC=C2
InChIInChI=1S/C16H13FN2.C10H12N2.C8H10.2C2H6.CH4S/c1-10-7-11(2)9-12(8-10)15-13-5-3-4-6-14(13)18-16(17)19-15;1-7-8(2)12-10-6-4-3-5-9(10)11-7;1-7-5-3-4-6-8(7)2;3*1-2/h3-9H,1-2H3;3,5H,4,6H2,1-2H3;3-6H,1-2H3;2*1-2H3;2H,1H3
InChIKeyITRDHAWUENLRIK-UHFFFAOYSA-N
MW626.93 g/mol
LogP11.01
Rot. Bonds1

About 2,3-dimethyl-5,6-dihydroquinoxaline;4-(3,5-dimethylphenyl)-2-fluoroquinazoline;ethane;methanethiol;1,2-xylene

2,3-dimethyl-5,6-dihydroquinoxaline;4-(3,5-dimethylphenyl)-2-fluoroquinazoline;ethane;methanethiol;1,2-xylene (PubChem CID 163248636) has the molecular formula C39H51FN4S and a molecular weight of 626.93 g/mol. Its IUPAC name is 2,3-dimethyl-5,6-dihydroquinoxaline;4-(3,5-dimethylphenyl)-2-fluoroquinazoline;ethane;methanethiol;1,2-xylene.

Molecular Properties

Compound Name2,3-dimethyl-5,6-dihydroquinoxaline;4-(3,5-dimethylphenyl)-2-fluoroquinazoline;ethane;methanethiol;1,2-xylene
PubChem CID163248636
Molecular FormulaC39H51FN4S
Molecular Weight626.93 g/mol
Exact Mass626.38
IUPAC Name2,3-dimethyl-5,6-dihydroquinoxaline;4-(3,5-dimethylphenyl)-2-fluoroquinazoline;ethane;methanethiol;1,2-xylene
SMILESCC.CC.CS.Cc1cc(C)cc(-c2nc(F)nc3ccccc23)c1.Cc1ccccc1C.Cc1nc2c(nc1C)CCC=C2
InChIInChI=1S/C16H13FN2.C10H12N2.C8H10.2C2H6.CH4S/c1-10-7-11(2)9-12(8-10)15-13-5-3-4-6-14(13)18-16(17)19-15;1-7-8(2)12-10-6-4-3-5-9(10)11-7;1-7-5-3-4-6-8(7)2;3*1-2/h3-9H,1-2H3;3,5H,4,6H2,1-2H3;3-6H,1-2H3;2*1-2H3;2H,1H3
InChIKeyITRDHAWUENLRIK-UHFFFAOYSA-N
XLogP11.01
TPSA51.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.93
LogP ≤ 511.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-5,6-dihydroquinoxaline;4-(3,5-dimethylphenyl)-2-fluoroquinazoline;ethane;methanethiol;1,2-xylene?
The IUPAC name of 2,3-dimethyl-5,6-dihydroquinoxaline;4-(3,5-dimethylphenyl)-2-fluoroquinazoline;ethane;methanethiol;1,2-xylene (CID 163248636) is 2,3-dimethyl-5,6-dihydroquinoxaline;4-(3,5-dimethylphenyl)-2-fluoroquinazoline;ethane;methanethiol;1,2-xylene.
What is the SMILES notation for 2,3-dimethyl-5,6-dihydroquinoxaline;4-(3,5-dimethylphenyl)-2-fluoroquinazoline;ethane;methanethiol;1,2-xylene?
The canonical SMILES for 2,3-dimethyl-5,6-dihydroquinoxaline;4-(3,5-dimethylphenyl)-2-fluoroquinazoline;ethane;methanethiol;1,2-xylene is CC.CC.CS.Cc1cc(C)cc(-c2nc(F)nc3ccccc23)c1.Cc1ccccc1C.Cc1nc2c(nc1C)CCC=C2.
What is the InChIKey of 2,3-dimethyl-5,6-dihydroquinoxaline;4-(3,5-dimethylphenyl)-2-fluoroquinazoline;ethane;methanethiol;1,2-xylene?
The InChIKey is ITRDHAWUENLRIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2.C10H12N2.C8H10.2C2H6.CH4S/c1-10-7-11(2)9-12(8-10)15-13-5-3-4-6-14(13)18-16(17)19-15;1-7-8(2)12-10-6-4-3-5-9(10)11-7;1-7-5-3-4-6-8(7)2;3*1-2/h3-9H,1-2H3;3,5H,4,6H2,1-2H3;3-6H,1-2H3;2*1-2H3;2H,1H3.
What are the key properties of 2,3-dimethyl-5,6-dihydroquinoxaline;4-(3,5-dimethylphenyl)-2-fluoroquinazoline;ethane;methanethiol;1,2-xylene?
2,3-dimethyl-5,6-dihydroquinoxaline;4-(3,5-dimethylphenyl)-2-fluoroquinazoline;ethane;methanethiol;1,2-xylene has a molecular weight of 626.93 g/mol, XLogP of 11.01, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-5,6-dihydroquinoxaline;4-(3,5-dimethylphenyl)-2-fluoroquinazoline;ethane;methanethiol;1,2-xylene is sourced from PubChem (CID 163248636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).