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

C25H21N3O4S — CID 67532815

IUPAC3-[[3-benzoyl-7-(4-methylphenyl)-6-oxothieno[2,3-b]pyridin-2-yl]amino]azetidine-1-carboxylic acid
SMILESCc1ccc(-n2c(=O)ccc3c(C(=O)c4ccccc4)c(NC4CN(C(=O)O)C4)sc32)cc1
InChIInChI=1S/C25H21N3O4S/c1-15-7-9-18(10-8-15)28-20(29)12-11-19-21(22(30)16-5-3-2-4-6-16)23(33-24(19)28)26-17-13-27(14-17)25(31)32/h2-12,17,26H,13-14H2,1H3,(H,31,32)
InChIKeySFLTUTQMGBSIKT-UHFFFAOYSA-N
MW459.53 g/mol
LogP4.37
Rot. Bonds5

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

3-[[3-benzoyl-7-(4-methylphenyl)-6-oxothieno[2,3-b]pyridin-2-yl]amino]azetidine-1-carboxylic acid (PubChem CID 67532815) has the molecular formula C25H21N3O4S and a molecular weight of 459.53 g/mol. Its IUPAC name is 3-[[3-benzoyl-7-(4-methylphenyl)-6-oxothieno[2,3-b]pyridin-2-yl]amino]azetidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[[3-benzoyl-7-(4-methylphenyl)-6-oxothieno[2,3-b]pyridin-2-yl]amino]azetidine-1-carboxylic acid
PubChem CID67532815
Molecular FormulaC25H21N3O4S
Molecular Weight459.53 g/mol
Exact Mass459.13
IUPAC Name3-[[3-benzoyl-7-(4-methylphenyl)-6-oxothieno[2,3-b]pyridin-2-yl]amino]azetidine-1-carboxylic acid
SMILESCc1ccc(-n2c(=O)ccc3c(C(=O)c4ccccc4)c(NC4CN(C(=O)O)C4)sc32)cc1
InChIInChI=1S/C25H21N3O4S/c1-15-7-9-18(10-8-15)28-20(29)12-11-19-21(22(30)16-5-3-2-4-6-16)23(33-24(19)28)26-17-13-27(14-17)25(31)32/h2-12,17,26H,13-14H2,1H3,(H,31,32)
InChIKeySFLTUTQMGBSIKT-UHFFFAOYSA-N
XLogP4.37
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-benzoyl-7-(4-methylphenyl)-6-oxothieno[2,3-b]pyridin-2-yl]amino]azetidine-1-carboxylic acid?
The IUPAC name of 3-[[3-benzoyl-7-(4-methylphenyl)-6-oxothieno[2,3-b]pyridin-2-yl]amino]azetidine-1-carboxylic acid (CID 67532815) is 3-[[3-benzoyl-7-(4-methylphenyl)-6-oxothieno[2,3-b]pyridin-2-yl]amino]azetidine-1-carboxylic acid.
What is the SMILES notation for 3-[[3-benzoyl-7-(4-methylphenyl)-6-oxothieno[2,3-b]pyridin-2-yl]amino]azetidine-1-carboxylic acid?
The canonical SMILES for 3-[[3-benzoyl-7-(4-methylphenyl)-6-oxothieno[2,3-b]pyridin-2-yl]amino]azetidine-1-carboxylic acid is Cc1ccc(-n2c(=O)ccc3c(C(=O)c4ccccc4)c(NC4CN(C(=O)O)C4)sc32)cc1.
What is the InChIKey of 3-[[3-benzoyl-7-(4-methylphenyl)-6-oxothieno[2,3-b]pyridin-2-yl]amino]azetidine-1-carboxylic acid?
The InChIKey is SFLTUTQMGBSIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O4S/c1-15-7-9-18(10-8-15)28-20(29)12-11-19-21(22(30)16-5-3-2-4-6-16)23(33-24(19)28)26-17-13-27(14-17)25(31)32/h2-12,17,26H,13-14H2,1H3,(H,31,32).
What are the key properties of 3-[[3-benzoyl-7-(4-methylphenyl)-6-oxothieno[2,3-b]pyridin-2-yl]amino]azetidine-1-carboxylic acid?
3-[[3-benzoyl-7-(4-methylphenyl)-6-oxothieno[2,3-b]pyridin-2-yl]amino]azetidine-1-carboxylic acid has a molecular weight of 459.53 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-benzoyl-7-(4-methylphenyl)-6-oxothieno[2,3-b]pyridin-2-yl]amino]azetidine-1-carboxylic acid is sourced from PubChem (CID 67532815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).