2-anilino-7-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one

C27H23F3N4O3S — CID 20790651

IUPAC2-anilino-7-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one
SMILESO=C(CSc1cc(C(F)(F)F)c2c(=O)cc(Nc3ccccc3)n(-c3ccccc3)c2n1)N1CCOCC1
InChIInChI=1S/C27H23F3N4O3S/c28-27(29,30)20-15-23(38-17-24(36)33-11-13-37-14-12-33)32-26-25(20)21(35)16-22(31-18-7-3-1-4-8-18)34(26)19-9-5-2-6-10-19/h1-10,15-16,31H,11-14,17H2
InChIKeyWCDXGNVAJTUSEW-UHFFFAOYSA-N
MW540.57 g/mol
LogP5.10
Rot. Bonds6

About 2-anilino-7-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one

2-anilino-7-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one (PubChem CID 20790651) has the molecular formula C27H23F3N4O3S and a molecular weight of 540.57 g/mol. Its IUPAC name is 2-anilino-7-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one.

Molecular Properties

Compound Name2-anilino-7-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one
PubChem CID20790651
Molecular FormulaC27H23F3N4O3S
Molecular Weight540.57 g/mol
Exact Mass540.14
IUPAC Name2-anilino-7-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one
SMILESO=C(CSc1cc(C(F)(F)F)c2c(=O)cc(Nc3ccccc3)n(-c3ccccc3)c2n1)N1CCOCC1
InChIInChI=1S/C27H23F3N4O3S/c28-27(29,30)20-15-23(38-17-24(36)33-11-13-37-14-12-33)32-26-25(20)21(35)16-22(31-18-7-3-1-4-8-18)34(26)19-9-5-2-6-10-19/h1-10,15-16,31H,11-14,17H2
InChIKeyWCDXGNVAJTUSEW-UHFFFAOYSA-N
XLogP5.10
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.57
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-anilino-7-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one?
The IUPAC name of 2-anilino-7-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one (CID 20790651) is 2-anilino-7-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one.
What is the SMILES notation for 2-anilino-7-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one?
The canonical SMILES for 2-anilino-7-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one is O=C(CSc1cc(C(F)(F)F)c2c(=O)cc(Nc3ccccc3)n(-c3ccccc3)c2n1)N1CCOCC1.
What is the InChIKey of 2-anilino-7-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one?
The InChIKey is WCDXGNVAJTUSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N4O3S/c28-27(29,30)20-15-23(38-17-24(36)33-11-13-37-14-12-33)32-26-25(20)21(35)16-22(31-18-7-3-1-4-8-18)34(26)19-9-5-2-6-10-19/h1-10,15-16,31H,11-14,17H2.
What are the key properties of 2-anilino-7-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one?
2-anilino-7-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one has a molecular weight of 540.57 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-7-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one is sourced from PubChem (CID 20790651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).