ethyl 2-ethyl-6,7-dimethyl-4-(4-methylsulfanylbenzoyl)-2,3-dihydroquinoxaline-1-carboxylate

C23H28N2O3S — CID 58656767

IUPACethyl 2-ethyl-6,7-dimethyl-4-(4-methylsulfanylbenzoyl)-2,3-dihydroquinoxaline-1-carboxylate
SMILESCCOC(=O)N1c2cc(C)c(C)cc2N(C(=O)c2ccc(SC)cc2)CC1CC
InChIInChI=1S/C23H28N2O3S/c1-6-18-14-24(22(26)17-8-10-19(29-5)11-9-17)20-12-15(3)16(4)13-21(20)25(18)23(27)28-7-2/h8-13,18H,6-7,14H2,1-5H3
InChIKeyHRNUIGNPJDUEMQ-UHFFFAOYSA-N
MW412.56 g/mol
LogP5.43
Rot. Bonds4

About ethyl 2-ethyl-6,7-dimethyl-4-(4-methylsulfanylbenzoyl)-2,3-dihydroquinoxaline-1-carboxylate

ethyl 2-ethyl-6,7-dimethyl-4-(4-methylsulfanylbenzoyl)-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 58656767) has the molecular formula C23H28N2O3S and a molecular weight of 412.56 g/mol. Its IUPAC name is ethyl 2-ethyl-6,7-dimethyl-4-(4-methylsulfanylbenzoyl)-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-ethyl-6,7-dimethyl-4-(4-methylsulfanylbenzoyl)-2,3-dihydroquinoxaline-1-carboxylate
PubChem CID58656767
Molecular FormulaC23H28N2O3S
Molecular Weight412.56 g/mol
Exact Mass412.18
IUPAC Nameethyl 2-ethyl-6,7-dimethyl-4-(4-methylsulfanylbenzoyl)-2,3-dihydroquinoxaline-1-carboxylate
SMILESCCOC(=O)N1c2cc(C)c(C)cc2N(C(=O)c2ccc(SC)cc2)CC1CC
InChIInChI=1S/C23H28N2O3S/c1-6-18-14-24(22(26)17-8-10-19(29-5)11-9-17)20-12-15(3)16(4)13-21(20)25(18)23(27)28-7-2/h8-13,18H,6-7,14H2,1-5H3
InChIKeyHRNUIGNPJDUEMQ-UHFFFAOYSA-N
XLogP5.43
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.56
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethyl-6,7-dimethyl-4-(4-methylsulfanylbenzoyl)-2,3-dihydroquinoxaline-1-carboxylate?
The IUPAC name of ethyl 2-ethyl-6,7-dimethyl-4-(4-methylsulfanylbenzoyl)-2,3-dihydroquinoxaline-1-carboxylate (CID 58656767) is ethyl 2-ethyl-6,7-dimethyl-4-(4-methylsulfanylbenzoyl)-2,3-dihydroquinoxaline-1-carboxylate.
What is the SMILES notation for ethyl 2-ethyl-6,7-dimethyl-4-(4-methylsulfanylbenzoyl)-2,3-dihydroquinoxaline-1-carboxylate?
The canonical SMILES for ethyl 2-ethyl-6,7-dimethyl-4-(4-methylsulfanylbenzoyl)-2,3-dihydroquinoxaline-1-carboxylate is CCOC(=O)N1c2cc(C)c(C)cc2N(C(=O)c2ccc(SC)cc2)CC1CC.
What is the InChIKey of ethyl 2-ethyl-6,7-dimethyl-4-(4-methylsulfanylbenzoyl)-2,3-dihydroquinoxaline-1-carboxylate?
The InChIKey is HRNUIGNPJDUEMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3S/c1-6-18-14-24(22(26)17-8-10-19(29-5)11-9-17)20-12-15(3)16(4)13-21(20)25(18)23(27)28-7-2/h8-13,18H,6-7,14H2,1-5H3.
What are the key properties of ethyl 2-ethyl-6,7-dimethyl-4-(4-methylsulfanylbenzoyl)-2,3-dihydroquinoxaline-1-carboxylate?
ethyl 2-ethyl-6,7-dimethyl-4-(4-methylsulfanylbenzoyl)-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 412.56 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethyl-6,7-dimethyl-4-(4-methylsulfanylbenzoyl)-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 58656767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).