O-[3-methoxy-4-[2,2,4-trimethyl-5-[(2-methyl-5-nitrophenoxy)methyl]-3-oxo-1H-quinoxalin-6-yl]phenyl] 2-methylbenzenecarbothioate

C34H33N3O6S — CID 25224814

IUPACO-[3-methoxy-4-[2,2,4-trimethyl-5-[(2-methyl-5-nitrophenoxy)methyl]-3-oxo-1H-quinoxalin-6-yl]phenyl] 2-methylbenzenecarbothioate
SMILESCOc1cc(OC(=S)c2ccccc2C)ccc1-c1ccc2c(c1COc1cc([N+](=O)[O-])ccc1C)N(C)C(=O)C(C)(C)N2
InChIInChI=1S/C34H33N3O6S/c1-20-9-7-8-10-24(20)32(44)43-23-13-14-26(30(18-23)41-6)25-15-16-28-31(36(5)33(38)34(3,4)35-28)27(25)19-42-29-17-22(37(39)40)12-11-21(29)2/h7-18,35H,19H2,1-6H3
InChIKeyNYTMUBFYBSQFOS-UHFFFAOYSA-N
MW611.72 g/mol
LogP7.39
Rot. Bonds8

About O-[3-methoxy-4-[2,2,4-trimethyl-5-[(2-methyl-5-nitrophenoxy)methyl]-3-oxo-1H-quinoxalin-6-yl]phenyl] 2-methylbenzenecarbothioate

O-[3-methoxy-4-[2,2,4-trimethyl-5-[(2-methyl-5-nitrophenoxy)methyl]-3-oxo-1H-quinoxalin-6-yl]phenyl] 2-methylbenzenecarbothioate (PubChem CID 25224814) has the molecular formula C34H33N3O6S and a molecular weight of 611.72 g/mol. Its IUPAC name is O-[3-methoxy-4-[2,2,4-trimethyl-5-[(2-methyl-5-nitrophenoxy)methyl]-3-oxo-1H-quinoxalin-6-yl]phenyl] 2-methylbenzenecarbothioate.

Molecular Properties

Compound NameO-[3-methoxy-4-[2,2,4-trimethyl-5-[(2-methyl-5-nitrophenoxy)methyl]-3-oxo-1H-quinoxalin-6-yl]phenyl] 2-methylbenzenecarbothioate
PubChem CID25224814
Molecular FormulaC34H33N3O6S
Molecular Weight611.72 g/mol
Exact Mass611.21
IUPAC NameO-[3-methoxy-4-[2,2,4-trimethyl-5-[(2-methyl-5-nitrophenoxy)methyl]-3-oxo-1H-quinoxalin-6-yl]phenyl] 2-methylbenzenecarbothioate
SMILESCOc1cc(OC(=S)c2ccccc2C)ccc1-c1ccc2c(c1COc1cc([N+](=O)[O-])ccc1C)N(C)C(=O)C(C)(C)N2
InChIInChI=1S/C34H33N3O6S/c1-20-9-7-8-10-24(20)32(44)43-23-13-14-26(30(18-23)41-6)25-15-16-28-31(36(5)33(38)34(3,4)35-28)27(25)19-42-29-17-22(37(39)40)12-11-21(29)2/h7-18,35H,19H2,1-6H3
InChIKeyNYTMUBFYBSQFOS-UHFFFAOYSA-N
XLogP7.39
TPSA103.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.72
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of O-[3-methoxy-4-[2,2,4-trimethyl-5-[(2-methyl-5-nitrophenoxy)methyl]-3-oxo-1H-quinoxalin-6-yl]phenyl] 2-methylbenzenecarbothioate?
The IUPAC name of O-[3-methoxy-4-[2,2,4-trimethyl-5-[(2-methyl-5-nitrophenoxy)methyl]-3-oxo-1H-quinoxalin-6-yl]phenyl] 2-methylbenzenecarbothioate (CID 25224814) is O-[3-methoxy-4-[2,2,4-trimethyl-5-[(2-methyl-5-nitrophenoxy)methyl]-3-oxo-1H-quinoxalin-6-yl]phenyl] 2-methylbenzenecarbothioate.
What is the SMILES notation for O-[3-methoxy-4-[2,2,4-trimethyl-5-[(2-methyl-5-nitrophenoxy)methyl]-3-oxo-1H-quinoxalin-6-yl]phenyl] 2-methylbenzenecarbothioate?
The canonical SMILES for O-[3-methoxy-4-[2,2,4-trimethyl-5-[(2-methyl-5-nitrophenoxy)methyl]-3-oxo-1H-quinoxalin-6-yl]phenyl] 2-methylbenzenecarbothioate is COc1cc(OC(=S)c2ccccc2C)ccc1-c1ccc2c(c1COc1cc([N+](=O)[O-])ccc1C)N(C)C(=O)C(C)(C)N2.
What is the InChIKey of O-[3-methoxy-4-[2,2,4-trimethyl-5-[(2-methyl-5-nitrophenoxy)methyl]-3-oxo-1H-quinoxalin-6-yl]phenyl] 2-methylbenzenecarbothioate?
The InChIKey is NYTMUBFYBSQFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N3O6S/c1-20-9-7-8-10-24(20)32(44)43-23-13-14-26(30(18-23)41-6)25-15-16-28-31(36(5)33(38)34(3,4)35-28)27(25)19-42-29-17-22(37(39)40)12-11-21(29)2/h7-18,35H,19H2,1-6H3.
What are the key properties of O-[3-methoxy-4-[2,2,4-trimethyl-5-[(2-methyl-5-nitrophenoxy)methyl]-3-oxo-1H-quinoxalin-6-yl]phenyl] 2-methylbenzenecarbothioate?
O-[3-methoxy-4-[2,2,4-trimethyl-5-[(2-methyl-5-nitrophenoxy)methyl]-3-oxo-1H-quinoxalin-6-yl]phenyl] 2-methylbenzenecarbothioate has a molecular weight of 611.72 g/mol, XLogP of 7.39, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for O-[3-methoxy-4-[2,2,4-trimethyl-5-[(2-methyl-5-nitrophenoxy)methyl]-3-oxo-1H-quinoxalin-6-yl]phenyl] 2-methylbenzenecarbothioate is sourced from PubChem (CID 25224814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).