tert-butyl 2-[6-methyl-5-(1-morpholin-4-ylethyl)-7-propan-2-yloxycarbonylindolizin-2-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate

C31H41N3O5S — CID 138733335

About tert-butyl 2-[6-methyl-5-(1-morpholin-4-ylethyl)-7-propan-2-yloxycarbonylindolizin-2-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate

tert-butyl 2-[6-methyl-5-(1-morpholin-4-ylethyl)-7-propan-2-yloxycarbonylindolizin-2-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate (PubChem CID 138733335) has the molecular formula C31H41N3O5S and a molecular weight of 567.75 g/mol. Its IUPAC name is tert-butyl 2-[6-methyl-5-(1-morpholin-4-ylethyl)-7-propan-2-yloxycarbonylindolizin-2-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[6-methyl-5-(1-morpholin-4-ylethyl)-7-propan-2-yloxycarbonylindolizin-2-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
• PubChem CID: 138733335
• Molecular Formula: C31H41N3O5S
• Molecular Weight: 567.75 g/mol
• Exact Mass: 567.28
• IUPAC Name: tert-butyl 2-[6-methyl-5-(1-morpholin-4-ylethyl)-7-propan-2-yloxycarbonylindolizin-2-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
• SMILES: Cc1c(C(=O)OC(C)C)cc2cc(-c3cc4c(s3)CCN(C(=O)OC(C)(C)C)C4)cn2c1C(C)N1CCOCC1
• InChI: InChI=1S/C31H41N3O5S/c1-19(2)38-29(35)25-16-24-14-22(18-34(24)28(20(25)3)21(4)32-10-12-37-13-11-32)27-15-23-17-33(9-8-26(23)40-27)30(36)39-31(5,6)7/h14-16,18-19,21H,8-13,17H2,1-7H3
• InChIKey: QVGVDLYTDKOKKE-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 72.72 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.75
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-methyl-5-(1-morpholin-4-ylethyl)-7-propan-2-yloxycarbonylindolizin-2-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?

The IUPAC name of tert-butyl 2-[6-methyl-5-(1-morpholin-4-ylethyl)-7-propan-2-yloxycarbonylindolizin-2-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate (CID 138733335) is tert-butyl 2-[6-methyl-5-(1-morpholin-4-ylethyl)-7-propan-2-yloxycarbonylindolizin-2-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate.

What is the SMILES notation for tert-butyl 2-[6-methyl-5-(1-morpholin-4-ylethyl)-7-propan-2-yloxycarbonylindolizin-2-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?

The canonical SMILES for tert-butyl 2-[6-methyl-5-(1-morpholin-4-ylethyl)-7-propan-2-yloxycarbonylindolizin-2-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate is Cc1c(C(=O)OC(C)C)cc2cc(-c3cc4c(s3)CCN(C(=O)OC(C)(C)C)C4)cn2c1C(C)N1CCOCC1.

What is the InChIKey of tert-butyl 2-[6-methyl-5-(1-morpholin-4-ylethyl)-7-propan-2-yloxycarbonylindolizin-2-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?

The InChIKey is QVGVDLYTDKOKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N3O5S/c1-19(2)38-29(35)25-16-24-14-22(18-34(24)28(20(25)3)21(4)32-10-12-37-13-11-32)27-15-23-17-33(9-8-26(23)40-27)30(36)39-31(5,6)7/h14-16,18-19,21H,8-13,17H2,1-7H3.

What are the key properties of tert-butyl 2-[6-methyl-5-(1-morpholin-4-ylethyl)-7-propan-2-yloxycarbonylindolizin-2-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?

tert-butyl 2-[6-methyl-5-(1-morpholin-4-ylethyl)-7-propan-2-yloxycarbonylindolizin-2-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate has a molecular weight of 567.75 g/mol, XLogP of 6.23, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[6-methyl-5-(1-morpholin-4-ylethyl)-7-propan-2-yloxycarbonylindolizin-2-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate is sourced from PubChem (CID 138733335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).