1-[3-fluoro-4-[2-(pyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(2-methoxyphenyl)pentane-2,4-dione

C30H27FN2O5S — CID 161399982

IUPAC1-[3-fluoro-4-[2-(pyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(2-methoxyphenyl)pentane-2,4-dione
SMILESCOc1ccccc1CC(=O)CC(=O)Cc1ccc(Oc2ccnc3cc(C(=O)N4CCCC4)sc23)c(F)c1
InChIInChI=1S/C30H27FN2O5S/c1-37-25-7-3-2-6-20(25)16-22(35)17-21(34)14-19-8-9-26(23(31)15-19)38-27-10-11-32-24-18-28(39-29(24)27)30(36)33-12-4-5-13-33/h2-3,6-11,15,18H,4-5,12-14,16-17H2,1H3
InChIKeyOCMRLGIAUDAXSJ-UHFFFAOYSA-N
MW546.62 g/mol
LogP5.79
Rot. Bonds10

About 1-[3-fluoro-4-[2-(pyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(2-methoxyphenyl)pentane-2,4-dione

1-[3-fluoro-4-[2-(pyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(2-methoxyphenyl)pentane-2,4-dione (PubChem CID 161399982) has the molecular formula C30H27FN2O5S and a molecular weight of 546.62 g/mol. Its IUPAC name is 1-[3-fluoro-4-[2-(pyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(2-methoxyphenyl)pentane-2,4-dione.

Molecular Properties

Compound Name1-[3-fluoro-4-[2-(pyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(2-methoxyphenyl)pentane-2,4-dione
PubChem CID161399982
Molecular FormulaC30H27FN2O5S
Molecular Weight546.62 g/mol
Exact Mass546.16
IUPAC Name1-[3-fluoro-4-[2-(pyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(2-methoxyphenyl)pentane-2,4-dione
SMILESCOc1ccccc1CC(=O)CC(=O)Cc1ccc(Oc2ccnc3cc(C(=O)N4CCCC4)sc23)c(F)c1
InChIInChI=1S/C30H27FN2O5S/c1-37-25-7-3-2-6-20(25)16-22(35)17-21(34)14-19-8-9-26(23(31)15-19)38-27-10-11-32-24-18-28(39-29(24)27)30(36)33-12-4-5-13-33/h2-3,6-11,15,18H,4-5,12-14,16-17H2,1H3
InChIKeyOCMRLGIAUDAXSJ-UHFFFAOYSA-N
XLogP5.79
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.62
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-[3-fluoro-4-[2-(pyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(2-methoxyphenyl)pentane-2,4-dione 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 1-[3-fluoro-4-[2-(pyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(2-methoxyphenyl)pentane-2,4-dione?
The IUPAC name of 1-[3-fluoro-4-[2-(pyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(2-methoxyphenyl)pentane-2,4-dione (CID 161399982) is 1-[3-fluoro-4-[2-(pyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(2-methoxyphenyl)pentane-2,4-dione.
What is the SMILES notation for 1-[3-fluoro-4-[2-(pyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(2-methoxyphenyl)pentane-2,4-dione?
The canonical SMILES for 1-[3-fluoro-4-[2-(pyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(2-methoxyphenyl)pentane-2,4-dione is COc1ccccc1CC(=O)CC(=O)Cc1ccc(Oc2ccnc3cc(C(=O)N4CCCC4)sc23)c(F)c1.
What is the InChIKey of 1-[3-fluoro-4-[2-(pyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(2-methoxyphenyl)pentane-2,4-dione?
The InChIKey is OCMRLGIAUDAXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN2O5S/c1-37-25-7-3-2-6-20(25)16-22(35)17-21(34)14-19-8-9-26(23(31)15-19)38-27-10-11-32-24-18-28(39-29(24)27)30(36)33-12-4-5-13-33/h2-3,6-11,15,18H,4-5,12-14,16-17H2,1H3.
What are the key properties of 1-[3-fluoro-4-[2-(pyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(2-methoxyphenyl)pentane-2,4-dione?
1-[3-fluoro-4-[2-(pyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(2-methoxyphenyl)pentane-2,4-dione has a molecular weight of 546.62 g/mol, XLogP of 5.79, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[2-(pyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(2-methoxyphenyl)pentane-2,4-dione is sourced from PubChem (CID 161399982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).