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

C23H22FN3O4S — CID 67531209

IUPAC3-[[7-(cyclopropylmethyl)-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)n3CC2CC2)ccc1F
InChIInChI=1S/C23H22FN3O4S/c1-12-8-14(4-6-17(12)24)20(29)19-16-5-7-18(28)27(9-13-2-3-13)22(16)32-21(19)25-15-10-26(11-15)23(30)31/h4-8,13,15,25H,2-3,9-11H2,1H3,(H,30,31)
InChIKeyZGUXAVZDFVRHOZ-UHFFFAOYSA-N
MW455.51 g/mol
LogP3.93
Rot. Bonds6

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

3-[[7-(cyclopropylmethyl)-3-(4-fluoro-3-methylbenzoyl)-6-oxothieno[2,3-b]pyridin-2-yl]amino]azetidine-1-carboxylic acid (PubChem CID 67531209) has the molecular formula C23H22FN3O4S and a molecular weight of 455.51 g/mol. Its IUPAC name is 3-[[7-(cyclopropylmethyl)-3-(4-fluoro-3-methylbenzoyl)-6-oxothieno[2,3-b]pyridin-2-yl]amino]azetidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[[7-(cyclopropylmethyl)-3-(4-fluoro-3-methylbenzoyl)-6-oxothieno[2,3-b]pyridin-2-yl]amino]azetidine-1-carboxylic acid
PubChem CID67531209
Molecular FormulaC23H22FN3O4S
Molecular Weight455.51 g/mol
Exact Mass455.13
IUPAC Name3-[[7-(cyclopropylmethyl)-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)n3CC2CC2)ccc1F
InChIInChI=1S/C23H22FN3O4S/c1-12-8-14(4-6-17(12)24)20(29)19-16-5-7-18(28)27(9-13-2-3-13)22(16)32-21(19)25-15-10-26(11-15)23(30)31/h4-8,13,15,25H,2-3,9-11H2,1H3,(H,30,31)
InChIKeyZGUXAVZDFVRHOZ-UHFFFAOYSA-N
XLogP3.93
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[7-(cyclopropylmethyl)-3-(4-fluoro-3-methylbenzoyl)-6-oxothieno[2,3-b]pyridin-2-yl]amino]azetidine-1-carboxylic acid?
The IUPAC name of 3-[[7-(cyclopropylmethyl)-3-(4-fluoro-3-methylbenzoyl)-6-oxothieno[2,3-b]pyridin-2-yl]amino]azetidine-1-carboxylic acid (CID 67531209) is 3-[[7-(cyclopropylmethyl)-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-(cyclopropylmethyl)-3-(4-fluoro-3-methylbenzoyl)-6-oxothieno[2,3-b]pyridin-2-yl]amino]azetidine-1-carboxylic acid?
The canonical SMILES for 3-[[7-(cyclopropylmethyl)-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)n3CC2CC2)ccc1F.
What is the InChIKey of 3-[[7-(cyclopropylmethyl)-3-(4-fluoro-3-methylbenzoyl)-6-oxothieno[2,3-b]pyridin-2-yl]amino]azetidine-1-carboxylic acid?
The InChIKey is ZGUXAVZDFVRHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O4S/c1-12-8-14(4-6-17(12)24)20(29)19-16-5-7-18(28)27(9-13-2-3-13)22(16)32-21(19)25-15-10-26(11-15)23(30)31/h4-8,13,15,25H,2-3,9-11H2,1H3,(H,30,31).
What are the key properties of 3-[[7-(cyclopropylmethyl)-3-(4-fluoro-3-methylbenzoyl)-6-oxothieno[2,3-b]pyridin-2-yl]amino]azetidine-1-carboxylic acid?
3-[[7-(cyclopropylmethyl)-3-(4-fluoro-3-methylbenzoyl)-6-oxothieno[2,3-b]pyridin-2-yl]amino]azetidine-1-carboxylic acid has a molecular weight of 455.51 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-(cyclopropylmethyl)-3-(4-fluoro-3-methylbenzoyl)-6-oxothieno[2,3-b]pyridin-2-yl]amino]azetidine-1-carboxylic acid is sourced from PubChem (CID 67531209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).