tert-butyl N-[1-[7-methoxy-2-[6-(2-methoxyethyl)thieno[2,3-b]pyrrol-5-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate

C29H37N5O5S — CID 175104821

About tert-butyl N-[1-[7-methoxy-2-[6-(2-methoxyethyl)thieno[2,3-b]pyrrol-5-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate

tert-butyl N-[1-[7-methoxy-2-[6-(2-methoxyethyl)thieno[2,3-b]pyrrol-5-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate (PubChem CID 175104821) has the molecular formula C29H37N5O5S and a molecular weight of 567.71 g/mol. Its IUPAC name is tert-butyl N-[1-[7-methoxy-2-[6-(2-methoxyethyl)thieno[2,3-b]pyrrol-5-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[7-methoxy-2-[6-(2-methoxyethyl)thieno[2,3-b]pyrrol-5-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate
• PubChem CID: 175104821
• Molecular Formula: C29H37N5O5S
• Molecular Weight: 567.71 g/mol
• Exact Mass: 567.25
• IUPAC Name: tert-butyl N-[1-[7-methoxy-2-[6-(2-methoxyethyl)thieno[2,3-b]pyrrol-5-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate
• SMILES: COCCn1c(-c2nc3cc(C(=O)N4CCCC(NC(=O)OC(C)(C)C)C4)cc(OC)c3n2C)cc2ccsc21
• InChI: InChI=1S/C29H37N5O5S/c1-29(2,3)39-28(36)30-20-8-7-10-33(17-20)26(35)19-14-21-24(23(16-19)38-6)32(4)25(31-21)22-15-18-9-13-40-27(18)34(22)11-12-37-5/h9,13-16,20H,7-8,10-12,17H2,1-6H3,(H,30,36)
• InChIKey: LEHCDJNOUXWWCO-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 99.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.71
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[7-methoxy-2-[6-(2-methoxyethyl)thieno[2,3-b]pyrrol-5-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[7-methoxy-2-[6-(2-methoxyethyl)thieno[2,3-b]pyrrol-5-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate (CID 175104821) is tert-butyl N-[1-[7-methoxy-2-[6-(2-methoxyethyl)thieno[2,3-b]pyrrol-5-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[7-methoxy-2-[6-(2-methoxyethyl)thieno[2,3-b]pyrrol-5-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[7-methoxy-2-[6-(2-methoxyethyl)thieno[2,3-b]pyrrol-5-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate is COCCn1c(-c2nc3cc(C(=O)N4CCCC(NC(=O)OC(C)(C)C)C4)cc(OC)c3n2C)cc2ccsc21.

What is the InChIKey of tert-butyl N-[1-[7-methoxy-2-[6-(2-methoxyethyl)thieno[2,3-b]pyrrol-5-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate?

The InChIKey is LEHCDJNOUXWWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O5S/c1-29(2,3)39-28(36)30-20-8-7-10-33(17-20)26(35)19-14-21-24(23(16-19)38-6)32(4)25(31-21)22-15-18-9-13-40-27(18)34(22)11-12-37-5/h9,13-16,20H,7-8,10-12,17H2,1-6H3,(H,30,36).

What are the key properties of tert-butyl N-[1-[7-methoxy-2-[6-(2-methoxyethyl)thieno[2,3-b]pyrrol-5-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate?

tert-butyl N-[1-[7-methoxy-2-[6-(2-methoxyethyl)thieno[2,3-b]pyrrol-5-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate has a molecular weight of 567.71 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[7-methoxy-2-[6-(2-methoxyethyl)thieno[2,3-b]pyrrol-5-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 175104821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).