3-[[7-(2,6-difluorophenyl)-3-(4-fluoro-3-methylbenzoyl)-6-oxothieno[2,3-b]pyridin-2-yl]amino]azetidine-1-carboxylic acid

C25H18F3N3O4S — CID 67531180

IUPAC3-[[7-(2,6-difluorophenyl)-3-(4-fluoro-3-methylbenzoyl)-6-oxothieno[2,3-b]pyridin-2-yl]amino]azetidine-1-carboxylic acid
SMILESCc1cc(C(=O)c2c(NC3CN(C(=O)O)C3)sc3c2ccc(=O)n3-c2c(F)cccc2F)ccc1F
InChIInChI=1S/C25H18F3N3O4S/c1-12-9-13(5-7-16(12)26)22(33)20-15-6-8-19(32)31(21-17(27)3-2-4-18(21)28)24(15)36-23(20)29-14-10-30(11-14)25(34)35/h2-9,14,29H,10-11H2,1H3,(H,34,35)
InChIKeyWQYRWNRHCZZESH-UHFFFAOYSA-N
MW513.50 g/mol
LogP4.78
Rot. Bonds5

About 3-[[7-(2,6-difluorophenyl)-3-(4-fluoro-3-methylbenzoyl)-6-oxothieno[2,3-b]pyridin-2-yl]amino]azetidine-1-carboxylic acid

3-[[7-(2,6-difluorophenyl)-3-(4-fluoro-3-methylbenzoyl)-6-oxothieno[2,3-b]pyridin-2-yl]amino]azetidine-1-carboxylic acid (PubChem CID 67531180) has the molecular formula C25H18F3N3O4S and a molecular weight of 513.50 g/mol. Its IUPAC name is 3-[[7-(2,6-difluorophenyl)-3-(4-fluoro-3-methylbenzoyl)-6-oxothieno[2,3-b]pyridin-2-yl]amino]azetidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[[7-(2,6-difluorophenyl)-3-(4-fluoro-3-methylbenzoyl)-6-oxothieno[2,3-b]pyridin-2-yl]amino]azetidine-1-carboxylic acid
PubChem CID67531180
Molecular FormulaC25H18F3N3O4S
Molecular Weight513.50 g/mol
Exact Mass513.10
IUPAC Name3-[[7-(2,6-difluorophenyl)-3-(4-fluoro-3-methylbenzoyl)-6-oxothieno[2,3-b]pyridin-2-yl]amino]azetidine-1-carboxylic acid
SMILESCc1cc(C(=O)c2c(NC3CN(C(=O)O)C3)sc3c2ccc(=O)n3-c2c(F)cccc2F)ccc1F
InChIInChI=1S/C25H18F3N3O4S/c1-12-9-13(5-7-16(12)26)22(33)20-15-6-8-19(32)31(21-17(27)3-2-4-18(21)28)24(15)36-23(20)29-14-10-30(11-14)25(34)35/h2-9,14,29H,10-11H2,1H3,(H,34,35)
InChIKeyWQYRWNRHCZZESH-UHFFFAOYSA-N
XLogP4.78
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.50
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[7-(2,6-difluorophenyl)-3-(4-fluoro-3-methylbenzoyl)-6-oxothieno[2,3-b]pyridin-2-yl]amino]azetidine-1-carboxylic acid?
The IUPAC name of 3-[[7-(2,6-difluorophenyl)-3-(4-fluoro-3-methylbenzoyl)-6-oxothieno[2,3-b]pyridin-2-yl]amino]azetidine-1-carboxylic acid (CID 67531180) is 3-[[7-(2,6-difluorophenyl)-3-(4-fluoro-3-methylbenzoyl)-6-oxothieno[2,3-b]pyridin-2-yl]amino]azetidine-1-carboxylic acid.
What is the SMILES notation for 3-[[7-(2,6-difluorophenyl)-3-(4-fluoro-3-methylbenzoyl)-6-oxothieno[2,3-b]pyridin-2-yl]amino]azetidine-1-carboxylic acid?
The canonical SMILES for 3-[[7-(2,6-difluorophenyl)-3-(4-fluoro-3-methylbenzoyl)-6-oxothieno[2,3-b]pyridin-2-yl]amino]azetidine-1-carboxylic acid is Cc1cc(C(=O)c2c(NC3CN(C(=O)O)C3)sc3c2ccc(=O)n3-c2c(F)cccc2F)ccc1F.
What is the InChIKey of 3-[[7-(2,6-difluorophenyl)-3-(4-fluoro-3-methylbenzoyl)-6-oxothieno[2,3-b]pyridin-2-yl]amino]azetidine-1-carboxylic acid?
The InChIKey is WQYRWNRHCZZESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N3O4S/c1-12-9-13(5-7-16(12)26)22(33)20-15-6-8-19(32)31(21-17(27)3-2-4-18(21)28)24(15)36-23(20)29-14-10-30(11-14)25(34)35/h2-9,14,29H,10-11H2,1H3,(H,34,35).
What are the key properties of 3-[[7-(2,6-difluorophenyl)-3-(4-fluoro-3-methylbenzoyl)-6-oxothieno[2,3-b]pyridin-2-yl]amino]azetidine-1-carboxylic acid?
3-[[7-(2,6-difluorophenyl)-3-(4-fluoro-3-methylbenzoyl)-6-oxothieno[2,3-b]pyridin-2-yl]amino]azetidine-1-carboxylic acid has a molecular weight of 513.50 g/mol, XLogP of 4.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-(2,6-difluorophenyl)-3-(4-fluoro-3-methylbenzoyl)-6-oxothieno[2,3-b]pyridin-2-yl]amino]azetidine-1-carboxylic acid is sourced from PubChem (CID 67531180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).