5-[N-[(R)-tert-butylsulfinyl]-C-methylcarbonimidoyl]-3-[(4-methoxyphenyl)methoxy]-7-methylquinoxaline-2-carboxamide

C24H28N4O4S — CID 172522140

IUPAC5-[N-[(R)-tert-butylsulfinyl]-C-methylcarbonimidoyl]-3-[(4-methoxyphenyl)methoxy]-7-methylquinoxaline-2-carboxamide
SMILESCOc1ccc(COc2nc3c(C(C)=N[S@](=O)C(C)(C)C)cc(C)cc3nc2C(N)=O)cc1
InChIInChI=1S/C24H28N4O4S/c1-14-11-18(15(2)28-33(30)24(3,4)5)20-19(12-14)26-21(22(25)29)23(27-20)32-13-16-7-9-17(31-6)10-8-16/h7-12H,13H2,1-6H3,(H2,25,29)/t33-/m1/s1
InChIKeyKCNOPQCRJFXYJB-MGBGTMOVSA-N
MW468.58 g/mol
LogP3.90
Rot. Bonds7

About 5-[N-[(R)-tert-butylsulfinyl]-C-methylcarbonimidoyl]-3-[(4-methoxyphenyl)methoxy]-7-methylquinoxaline-2-carboxamide

5-[N-[(R)-tert-butylsulfinyl]-C-methylcarbonimidoyl]-3-[(4-methoxyphenyl)methoxy]-7-methylquinoxaline-2-carboxamide (PubChem CID 172522140) has the molecular formula C24H28N4O4S and a molecular weight of 468.58 g/mol. Its IUPAC name is 5-[N-[(R)-tert-butylsulfinyl]-C-methylcarbonimidoyl]-3-[(4-methoxyphenyl)methoxy]-7-methylquinoxaline-2-carboxamide.

Molecular Properties

Compound Name5-[N-[(R)-tert-butylsulfinyl]-C-methylcarbonimidoyl]-3-[(4-methoxyphenyl)methoxy]-7-methylquinoxaline-2-carboxamide
PubChem CID172522140
Molecular FormulaC24H28N4O4S
Molecular Weight468.58 g/mol
Exact Mass468.18
IUPAC Name5-[N-[(R)-tert-butylsulfinyl]-C-methylcarbonimidoyl]-3-[(4-methoxyphenyl)methoxy]-7-methylquinoxaline-2-carboxamide
SMILESCOc1ccc(COc2nc3c(C(C)=N[S@](=O)C(C)(C)C)cc(C)cc3nc2C(N)=O)cc1
InChIInChI=1S/C24H28N4O4S/c1-14-11-18(15(2)28-33(30)24(3,4)5)20-19(12-14)26-21(22(25)29)23(27-20)32-13-16-7-9-17(31-6)10-8-16/h7-12H,13H2,1-6H3,(H2,25,29)/t33-/m1/s1
InChIKeyKCNOPQCRJFXYJB-MGBGTMOVSA-N
XLogP3.90
TPSA116.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[N-[(R)-tert-butylsulfinyl]-C-methylcarbonimidoyl]-3-[(4-methoxyphenyl)methoxy]-7-methylquinoxaline-2-carboxamide?
The IUPAC name of 5-[N-[(R)-tert-butylsulfinyl]-C-methylcarbonimidoyl]-3-[(4-methoxyphenyl)methoxy]-7-methylquinoxaline-2-carboxamide (CID 172522140) is 5-[N-[(R)-tert-butylsulfinyl]-C-methylcarbonimidoyl]-3-[(4-methoxyphenyl)methoxy]-7-methylquinoxaline-2-carboxamide.
What is the SMILES notation for 5-[N-[(R)-tert-butylsulfinyl]-C-methylcarbonimidoyl]-3-[(4-methoxyphenyl)methoxy]-7-methylquinoxaline-2-carboxamide?
The canonical SMILES for 5-[N-[(R)-tert-butylsulfinyl]-C-methylcarbonimidoyl]-3-[(4-methoxyphenyl)methoxy]-7-methylquinoxaline-2-carboxamide is COc1ccc(COc2nc3c(C(C)=N[S@](=O)C(C)(C)C)cc(C)cc3nc2C(N)=O)cc1.
What is the InChIKey of 5-[N-[(R)-tert-butylsulfinyl]-C-methylcarbonimidoyl]-3-[(4-methoxyphenyl)methoxy]-7-methylquinoxaline-2-carboxamide?
The InChIKey is KCNOPQCRJFXYJB-MGBGTMOVSA-N. The full InChI is InChI=1S/C24H28N4O4S/c1-14-11-18(15(2)28-33(30)24(3,4)5)20-19(12-14)26-21(22(25)29)23(27-20)32-13-16-7-9-17(31-6)10-8-16/h7-12H,13H2,1-6H3,(H2,25,29)/t33-/m1/s1.
What are the key properties of 5-[N-[(R)-tert-butylsulfinyl]-C-methylcarbonimidoyl]-3-[(4-methoxyphenyl)methoxy]-7-methylquinoxaline-2-carboxamide?
5-[N-[(R)-tert-butylsulfinyl]-C-methylcarbonimidoyl]-3-[(4-methoxyphenyl)methoxy]-7-methylquinoxaline-2-carboxamide has a molecular weight of 468.58 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[N-[(R)-tert-butylsulfinyl]-C-methylcarbonimidoyl]-3-[(4-methoxyphenyl)methoxy]-7-methylquinoxaline-2-carboxamide is sourced from PubChem (CID 172522140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).