2-(1,3-benzoxazol-2-yl)-4-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)phenyl]-6-methylthieno[2,3-c]pyridin-7-one

C29H21F2N3O3S2 — CID 155572047

IUPAC2-(1,3-benzoxazol-2-yl)-4-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)phenyl]-6-methylthieno[2,3-c]pyridin-7-one
SMILESCCSNc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3sc(-c4nc5ccccc5o4)cc23)c1
InChIInChI=1S/C29H21F2N3O3S2/c1-3-38-33-17-9-11-23(36-24-10-8-16(30)12-21(24)31)18(13-17)20-15-34(2)29(35)27-19(20)14-26(39-27)28-32-22-6-4-5-7-25(22)37-28/h4-15,33H,3H2,1-2H3
InChIKeyXFKRLOASRQPEBF-UHFFFAOYSA-N
MW561.64 g/mol
LogP8.23
Rot. Bonds7

About 2-(1,3-benzoxazol-2-yl)-4-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)phenyl]-6-methylthieno[2,3-c]pyridin-7-one

2-(1,3-benzoxazol-2-yl)-4-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)phenyl]-6-methylthieno[2,3-c]pyridin-7-one (PubChem CID 155572047) has the molecular formula C29H21F2N3O3S2 and a molecular weight of 561.64 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-yl)-4-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)phenyl]-6-methylthieno[2,3-c]pyridin-7-one.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-yl)-4-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)phenyl]-6-methylthieno[2,3-c]pyridin-7-one
PubChem CID155572047
Molecular FormulaC29H21F2N3O3S2
Molecular Weight561.64 g/mol
Exact Mass561.10
IUPAC Name2-(1,3-benzoxazol-2-yl)-4-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)phenyl]-6-methylthieno[2,3-c]pyridin-7-one
SMILESCCSNc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3sc(-c4nc5ccccc5o4)cc23)c1
InChIInChI=1S/C29H21F2N3O3S2/c1-3-38-33-17-9-11-23(36-24-10-8-16(30)12-21(24)31)18(13-17)20-15-34(2)29(35)27-19(20)14-26(39-27)28-32-22-6-4-5-7-25(22)37-28/h4-15,33H,3H2,1-2H3
InChIKeyXFKRLOASRQPEBF-UHFFFAOYSA-N
XLogP8.23
TPSA69.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.64
LogP ≤ 58.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-yl)-4-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)phenyl]-6-methylthieno[2,3-c]pyridin-7-one?
The IUPAC name of 2-(1,3-benzoxazol-2-yl)-4-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)phenyl]-6-methylthieno[2,3-c]pyridin-7-one (CID 155572047) is 2-(1,3-benzoxazol-2-yl)-4-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)phenyl]-6-methylthieno[2,3-c]pyridin-7-one.
What is the SMILES notation for 2-(1,3-benzoxazol-2-yl)-4-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)phenyl]-6-methylthieno[2,3-c]pyridin-7-one?
The canonical SMILES for 2-(1,3-benzoxazol-2-yl)-4-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)phenyl]-6-methylthieno[2,3-c]pyridin-7-one is CCSNc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3sc(-c4nc5ccccc5o4)cc23)c1.
What is the InChIKey of 2-(1,3-benzoxazol-2-yl)-4-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)phenyl]-6-methylthieno[2,3-c]pyridin-7-one?
The InChIKey is XFKRLOASRQPEBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F2N3O3S2/c1-3-38-33-17-9-11-23(36-24-10-8-16(30)12-21(24)31)18(13-17)20-15-34(2)29(35)27-19(20)14-26(39-27)28-32-22-6-4-5-7-25(22)37-28/h4-15,33H,3H2,1-2H3.
What are the key properties of 2-(1,3-benzoxazol-2-yl)-4-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)phenyl]-6-methylthieno[2,3-c]pyridin-7-one?
2-(1,3-benzoxazol-2-yl)-4-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)phenyl]-6-methylthieno[2,3-c]pyridin-7-one has a molecular weight of 561.64 g/mol, XLogP of 8.23, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-yl)-4-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)phenyl]-6-methylthieno[2,3-c]pyridin-7-one is sourced from PubChem (CID 155572047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).