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

C26H22FN3O4S — CID 67531598

IUPAC3-[[3-(4-fluoro-3-methylbenzoyl)-7-(4-methylphenyl)-6-oxothieno[2,3-b]pyridin-2-yl]amino]azetidine-1-carboxylic acid
SMILESCc1ccc(-n2c(=O)ccc3c(C(=O)c4ccc(F)c(C)c4)c(NC4CN(C(=O)O)C4)sc32)cc1
InChIInChI=1S/C26H22FN3O4S/c1-14-3-6-18(7-4-14)30-21(31)10-8-19-22(23(32)16-5-9-20(27)15(2)11-16)24(35-25(19)30)28-17-12-29(13-17)26(33)34/h3-11,17,28H,12-13H2,1-2H3,(H,33,34)
InChIKeyHRADOQZBGBXRPL-UHFFFAOYSA-N
MW491.54 g/mol
LogP4.81
Rot. Bonds5

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

3-[[3-(4-fluoro-3-methylbenzoyl)-7-(4-methylphenyl)-6-oxothieno[2,3-b]pyridin-2-yl]amino]azetidine-1-carboxylic acid (PubChem CID 67531598) has the molecular formula C26H22FN3O4S and a molecular weight of 491.54 g/mol. Its IUPAC name is 3-[[3-(4-fluoro-3-methylbenzoyl)-7-(4-methylphenyl)-6-oxothieno[2,3-b]pyridin-2-yl]amino]azetidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[[3-(4-fluoro-3-methylbenzoyl)-7-(4-methylphenyl)-6-oxothieno[2,3-b]pyridin-2-yl]amino]azetidine-1-carboxylic acid
PubChem CID67531598
Molecular FormulaC26H22FN3O4S
Molecular Weight491.54 g/mol
Exact Mass491.13
IUPAC Name3-[[3-(4-fluoro-3-methylbenzoyl)-7-(4-methylphenyl)-6-oxothieno[2,3-b]pyridin-2-yl]amino]azetidine-1-carboxylic acid
SMILESCc1ccc(-n2c(=O)ccc3c(C(=O)c4ccc(F)c(C)c4)c(NC4CN(C(=O)O)C4)sc32)cc1
InChIInChI=1S/C26H22FN3O4S/c1-14-3-6-18(7-4-14)30-21(31)10-8-19-22(23(32)16-5-9-20(27)15(2)11-16)24(35-25(19)30)28-17-12-29(13-17)26(33)34/h3-11,17,28H,12-13H2,1-2H3,(H,33,34)
InChIKeyHRADOQZBGBXRPL-UHFFFAOYSA-N
XLogP4.81
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4-fluoro-3-methylbenzoyl)-7-(4-methylphenyl)-6-oxothieno[2,3-b]pyridin-2-yl]amino]azetidine-1-carboxylic acid?
The IUPAC name of 3-[[3-(4-fluoro-3-methylbenzoyl)-7-(4-methylphenyl)-6-oxothieno[2,3-b]pyridin-2-yl]amino]azetidine-1-carboxylic acid (CID 67531598) is 3-[[3-(4-fluoro-3-methylbenzoyl)-7-(4-methylphenyl)-6-oxothieno[2,3-b]pyridin-2-yl]amino]azetidine-1-carboxylic acid.
What is the SMILES notation for 3-[[3-(4-fluoro-3-methylbenzoyl)-7-(4-methylphenyl)-6-oxothieno[2,3-b]pyridin-2-yl]amino]azetidine-1-carboxylic acid?
The canonical SMILES for 3-[[3-(4-fluoro-3-methylbenzoyl)-7-(4-methylphenyl)-6-oxothieno[2,3-b]pyridin-2-yl]amino]azetidine-1-carboxylic acid is Cc1ccc(-n2c(=O)ccc3c(C(=O)c4ccc(F)c(C)c4)c(NC4CN(C(=O)O)C4)sc32)cc1.
What is the InChIKey of 3-[[3-(4-fluoro-3-methylbenzoyl)-7-(4-methylphenyl)-6-oxothieno[2,3-b]pyridin-2-yl]amino]azetidine-1-carboxylic acid?
The InChIKey is HRADOQZBGBXRPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O4S/c1-14-3-6-18(7-4-14)30-21(31)10-8-19-22(23(32)16-5-9-20(27)15(2)11-16)24(35-25(19)30)28-17-12-29(13-17)26(33)34/h3-11,17,28H,12-13H2,1-2H3,(H,33,34).
What are the key properties of 3-[[3-(4-fluoro-3-methylbenzoyl)-7-(4-methylphenyl)-6-oxothieno[2,3-b]pyridin-2-yl]amino]azetidine-1-carboxylic acid?
3-[[3-(4-fluoro-3-methylbenzoyl)-7-(4-methylphenyl)-6-oxothieno[2,3-b]pyridin-2-yl]amino]azetidine-1-carboxylic acid has a molecular weight of 491.54 g/mol, XLogP of 4.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4-fluoro-3-methylbenzoyl)-7-(4-methylphenyl)-6-oxothieno[2,3-b]pyridin-2-yl]amino]azetidine-1-carboxylic acid is sourced from PubChem (CID 67531598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).