ethane;1-(5-fluoro-4-formyl-2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfinamide

C30H28FN3O6S — CID 145336973

IUPACethane;1-(5-fluoro-4-formyl-2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfinamide
SMILESCC.COc1ccc(CN(c2ccon2)S(=O)c2ccc3c(ccc(=O)n3-c3cc(F)c(C=O)cc3OC)c2)cc1
InChIInChI=1S/C28H22FN3O6S.C2H6/c1-36-21-6-3-18(4-7-21)16-31(27-11-12-38-30-27)39(35)22-8-9-24-19(13-22)5-10-28(34)32(24)25-15-23(29)20(17-33)14-26(25)37-2;1-2/h3-15,17H,16H2,1-2H3;1-2H3
InChIKeyGQGHQKXZQDYKAJ-UHFFFAOYSA-N
MW577.63 g/mol
LogP5.70
Rot. Bonds9

About ethane;1-(5-fluoro-4-formyl-2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfinamide

ethane;1-(5-fluoro-4-formyl-2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfinamide (PubChem CID 145336973) has the molecular formula C30H28FN3O6S and a molecular weight of 577.63 g/mol. Its IUPAC name is ethane;1-(5-fluoro-4-formyl-2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfinamide.

Molecular Properties

Compound Nameethane;1-(5-fluoro-4-formyl-2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfinamide
PubChem CID145336973
Molecular FormulaC30H28FN3O6S
Molecular Weight577.63 g/mol
Exact Mass577.17
IUPAC Nameethane;1-(5-fluoro-4-formyl-2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfinamide
SMILESCC.COc1ccc(CN(c2ccon2)S(=O)c2ccc3c(ccc(=O)n3-c3cc(F)c(C=O)cc3OC)c2)cc1
InChIInChI=1S/C28H22FN3O6S.C2H6/c1-36-21-6-3-18(4-7-21)16-31(27-11-12-38-30-27)39(35)22-8-9-24-19(13-22)5-10-28(34)32(24)25-15-23(29)20(17-33)14-26(25)37-2;1-2/h3-15,17H,16H2,1-2H3;1-2H3
InChIKeyGQGHQKXZQDYKAJ-UHFFFAOYSA-N
XLogP5.70
TPSA103.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.63
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;1-(5-fluoro-4-formyl-2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfinamide?
The IUPAC name of ethane;1-(5-fluoro-4-formyl-2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfinamide (CID 145336973) is ethane;1-(5-fluoro-4-formyl-2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfinamide.
What is the SMILES notation for ethane;1-(5-fluoro-4-formyl-2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfinamide?
The canonical SMILES for ethane;1-(5-fluoro-4-formyl-2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfinamide is CC.COc1ccc(CN(c2ccon2)S(=O)c2ccc3c(ccc(=O)n3-c3cc(F)c(C=O)cc3OC)c2)cc1.
What is the InChIKey of ethane;1-(5-fluoro-4-formyl-2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfinamide?
The InChIKey is GQGHQKXZQDYKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN3O6S.C2H6/c1-36-21-6-3-18(4-7-21)16-31(27-11-12-38-30-27)39(35)22-8-9-24-19(13-22)5-10-28(34)32(24)25-15-23(29)20(17-33)14-26(25)37-2;1-2/h3-15,17H,16H2,1-2H3;1-2H3.
What are the key properties of ethane;1-(5-fluoro-4-formyl-2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfinamide?
ethane;1-(5-fluoro-4-formyl-2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfinamide has a molecular weight of 577.63 g/mol, XLogP of 5.70, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(5-fluoro-4-formyl-2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfinamide is sourced from PubChem (CID 145336973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).