1-[2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)ethanethioyl]-3-[3-fluoro-4-[2-(pyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea;hydrochloride

C26H26ClFN4O6S2 — CID 87542304

About 1-[2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)ethanethioyl]-3-[3-fluoro-4-[2-(pyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea;hydrochloride

1-[2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)ethanethioyl]-3-[3-fluoro-4-[2-(pyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea;hydrochloride (PubChem CID 87542304) has the molecular formula C26H26ClFN4O6S2 and a molecular weight of 609.10 g/mol. Its IUPAC name is 1-[2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)ethanethioyl]-3-[3-fluoro-4-[2-(pyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea;hydrochloride.

Molecular Properties

• Compound Name: 1-[2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)ethanethioyl]-3-[3-fluoro-4-[2-(pyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea;hydrochloride
• PubChem CID: 87542304
• Molecular Formula: C26H26ClFN4O6S2
• Molecular Weight: 609.10 g/mol
• Exact Mass: 608.10
• IUPAC Name: 1-[2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)ethanethioyl]-3-[3-fluoro-4-[2-(pyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea;hydrochloride
• SMILES: CC1(C)OC(=O)C(CC(=S)NC(=O)Nc2ccc(Oc3ccnc4cc(C(=O)N5CCCC5)sc34)c(F)c2)O1.Cl
• InChI: InChI=1S/C26H25FN4O6S2.ClH/c1-26(2)36-19(24(33)37-26)13-21(38)30-25(34)29-14-5-6-17(15(27)11-14)35-18-7-8-28-16-12-20(39-22(16)18)23(32)31-9-3-4-10-31;/h5-8,11-12,19H,3-4,9-10,13H2,1-2H3,(H2,29,30,34,38);1H
• InChIKey: GYIXVVYNWYVALL-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 119.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.10
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)ethanethioyl]-3-[3-fluoro-4-[2-(pyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea;hydrochloride?

The IUPAC name of 1-[2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)ethanethioyl]-3-[3-fluoro-4-[2-(pyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea;hydrochloride (CID 87542304) is 1-[2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)ethanethioyl]-3-[3-fluoro-4-[2-(pyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea;hydrochloride.

What is the SMILES notation for 1-[2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)ethanethioyl]-3-[3-fluoro-4-[2-(pyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea;hydrochloride?

The canonical SMILES for 1-[2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)ethanethioyl]-3-[3-fluoro-4-[2-(pyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea;hydrochloride is CC1(C)OC(=O)C(CC(=S)NC(=O)Nc2ccc(Oc3ccnc4cc(C(=O)N5CCCC5)sc34)c(F)c2)O1.Cl.

What is the InChIKey of 1-[2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)ethanethioyl]-3-[3-fluoro-4-[2-(pyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea;hydrochloride?

The InChIKey is GYIXVVYNWYVALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O6S2.ClH/c1-26(2)36-19(24(33)37-26)13-21(38)30-25(34)29-14-5-6-17(15(27)11-14)35-18-7-8-28-16-12-20(39-22(16)18)23(32)31-9-3-4-10-31;/h5-8,11-12,19H,3-4,9-10,13H2,1-2H3,(H2,29,30,34,38);1H.

What are the key properties of 1-[2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)ethanethioyl]-3-[3-fluoro-4-[2-(pyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea;hydrochloride?

1-[2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)ethanethioyl]-3-[3-fluoro-4-[2-(pyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea;hydrochloride has a molecular weight of 609.10 g/mol, XLogP of 5.40, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)ethanethioyl]-3-[3-fluoro-4-[2-(pyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea;hydrochloride is sourced from PubChem (CID 87542304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).