4-O-tert-butyl 1-O-methyl 3-(5,6-dimethoxythieno[3,2-b]pyridine-2-carbonyl)-2-propylbutanedioate;methyl 2-[2-(5,6-dimethoxythieno[3,2-b]pyridin-2-yl)-2-oxoethyl]pentanoate

C39H50N2O12S2 — CID 157414505

About 4-O-tert-butyl 1-O-methyl 3-(5,6-dimethoxythieno[3,2-b]pyridine-2-carbonyl)-2-propylbutanedioate;methyl 2-[2-(5,6-dimethoxythieno[3,2-b]pyridin-2-yl)-2-oxoethyl]pentanoate

4-O-tert-butyl 1-O-methyl 3-(5,6-dimethoxythieno[3,2-b]pyridine-2-carbonyl)-2-propylbutanedioate;methyl 2-[2-(5,6-dimethoxythieno[3,2-b]pyridin-2-yl)-2-oxoethyl]pentanoate (PubChem CID 157414505) has the molecular formula C39H50N2O12S2 and a molecular weight of 802.96 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-methyl 3-(5,6-dimethoxythieno[3,2-b]pyridine-2-carbonyl)-2-propylbutanedioate;methyl 2-[2-(5,6-dimethoxythieno[3,2-b]pyridin-2-yl)-2-oxoethyl]pentanoate.

Molecular Properties

• Compound Name: 4-O-tert-butyl 1-O-methyl 3-(5,6-dimethoxythieno[3,2-b]pyridine-2-carbonyl)-2-propylbutanedioate;methyl 2-[2-(5,6-dimethoxythieno[3,2-b]pyridin-2-yl)-2-oxoethyl]pentanoate
• PubChem CID: 157414505
• Molecular Formula: C39H50N2O12S2
• Molecular Weight: 802.96 g/mol
• Exact Mass: 802.28
• IUPAC Name: 4-O-tert-butyl 1-O-methyl 3-(5,6-dimethoxythieno[3,2-b]pyridine-2-carbonyl)-2-propylbutanedioate;methyl 2-[2-(5,6-dimethoxythieno[3,2-b]pyridin-2-yl)-2-oxoethyl]pentanoate
• SMILES: CCCC(C(=O)OC)C(C(=O)OC(C)(C)C)C(=O)c1cc2nc(OC)c(OC)cc2s1.CCCC(CC(=O)c1cc2nc(OC)c(OC)cc2s1)C(=O)OC
• InChI: InChI=1S/C22H29NO7S.C17H21NO5S/c1-8-9-12(20(25)29-7)17(21(26)30-22(2,3)4)18(24)16-10-13-15(31-16)11-14(27-5)19(23-13)28-6;1-5-6-10(17(20)23-4)7-12(19)15-8-11-14(24-15)9-13(21-2)16(18-11)22-3/h10-12,17H,8-9H2,1-7H3;8-10H,5-7H2,1-4H3
• InChIKey: BORJSALWNBZUJA-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 175.74 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	802.96
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-methyl 3-(5,6-dimethoxythieno[3,2-b]pyridine-2-carbonyl)-2-propylbutanedioate;methyl 2-[2-(5,6-dimethoxythieno[3,2-b]pyridin-2-yl)-2-oxoethyl]pentanoate?

The IUPAC name of 4-O-tert-butyl 1-O-methyl 3-(5,6-dimethoxythieno[3,2-b]pyridine-2-carbonyl)-2-propylbutanedioate;methyl 2-[2-(5,6-dimethoxythieno[3,2-b]pyridin-2-yl)-2-oxoethyl]pentanoate (CID 157414505) is 4-O-tert-butyl 1-O-methyl 3-(5,6-dimethoxythieno[3,2-b]pyridine-2-carbonyl)-2-propylbutanedioate;methyl 2-[2-(5,6-dimethoxythieno[3,2-b]pyridin-2-yl)-2-oxoethyl]pentanoate.

What is the SMILES notation for 4-O-tert-butyl 1-O-methyl 3-(5,6-dimethoxythieno[3,2-b]pyridine-2-carbonyl)-2-propylbutanedioate;methyl 2-[2-(5,6-dimethoxythieno[3,2-b]pyridin-2-yl)-2-oxoethyl]pentanoate?

The canonical SMILES for 4-O-tert-butyl 1-O-methyl 3-(5,6-dimethoxythieno[3,2-b]pyridine-2-carbonyl)-2-propylbutanedioate;methyl 2-[2-(5,6-dimethoxythieno[3,2-b]pyridin-2-yl)-2-oxoethyl]pentanoate is CCCC(C(=O)OC)C(C(=O)OC(C)(C)C)C(=O)c1cc2nc(OC)c(OC)cc2s1.CCCC(CC(=O)c1cc2nc(OC)c(OC)cc2s1)C(=O)OC.

What is the InChIKey of 4-O-tert-butyl 1-O-methyl 3-(5,6-dimethoxythieno[3,2-b]pyridine-2-carbonyl)-2-propylbutanedioate;methyl 2-[2-(5,6-dimethoxythieno[3,2-b]pyridin-2-yl)-2-oxoethyl]pentanoate?

The InChIKey is BORJSALWNBZUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO7S.C17H21NO5S/c1-8-9-12(20(25)29-7)17(21(26)30-22(2,3)4)18(24)16-10-13-15(31-16)11-14(27-5)19(23-13)28-6;1-5-6-10(17(20)23-4)7-12(19)15-8-11-14(24-15)9-13(21-2)16(18-11)22-3/h10-12,17H,8-9H2,1-7H3;8-10H,5-7H2,1-4H3.

What are the key properties of 4-O-tert-butyl 1-O-methyl 3-(5,6-dimethoxythieno[3,2-b]pyridine-2-carbonyl)-2-propylbutanedioate;methyl 2-[2-(5,6-dimethoxythieno[3,2-b]pyridin-2-yl)-2-oxoethyl]pentanoate?

4-O-tert-butyl 1-O-methyl 3-(5,6-dimethoxythieno[3,2-b]pyridine-2-carbonyl)-2-propylbutanedioate;methyl 2-[2-(5,6-dimethoxythieno[3,2-b]pyridin-2-yl)-2-oxoethyl]pentanoate has a molecular weight of 802.96 g/mol, XLogP of 7.52, 17 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-tert-butyl 1-O-methyl 3-(5,6-dimethoxythieno[3,2-b]pyridine-2-carbonyl)-2-propylbutanedioate;methyl 2-[2-(5,6-dimethoxythieno[3,2-b]pyridin-2-yl)-2-oxoethyl]pentanoate is sourced from PubChem (CID 157414505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).