tert-butyl 2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazine-1-carbonyl]-6,7-dihydro-5H-thieno[3,2-b]pyridine-4-carboxylate

C25H29ClN4O5S2 — CID 139897752

About tert-butyl 2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazine-1-carbonyl]-6,7-dihydro-5H-thieno[3,2-b]pyridine-4-carboxylate

tert-butyl 2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazine-1-carbonyl]-6,7-dihydro-5H-thieno[3,2-b]pyridine-4-carboxylate (PubChem CID 139897752) has the molecular formula C25H29ClN4O5S2 and a molecular weight of 565.12 g/mol. Its IUPAC name is tert-butyl 2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazine-1-carbonyl]-6,7-dihydro-5H-thieno[3,2-b]pyridine-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazine-1-carbonyl]-6,7-dihydro-5H-thieno[3,2-b]pyridine-4-carboxylate
• PubChem CID: 139897752
• Molecular Formula: C25H29ClN4O5S2
• Molecular Weight: 565.12 g/mol
• Exact Mass: 564.13
• IUPAC Name: tert-butyl 2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazine-1-carbonyl]-6,7-dihydro-5H-thieno[3,2-b]pyridine-4-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCc2sc(C(=O)N3CCN(S(=O)(=O)c4cc5cc(Cl)ccc5[nH]4)CC3)cc21
• InChI: InChI=1S/C25H29ClN4O5S2/c1-25(2,3)35-24(32)30-8-4-5-20-19(30)15-21(36-20)23(31)28-9-11-29(12-10-28)37(33,34)22-14-16-13-17(26)6-7-18(16)27-22/h6-7,13-15,27H,4-5,8-12H2,1-3H3
• InChIKey: USJZMDGJIRIHQE-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 103.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.12
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazine-1-carbonyl]-6,7-dihydro-5H-thieno[3,2-b]pyridine-4-carboxylate?

The IUPAC name of tert-butyl 2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazine-1-carbonyl]-6,7-dihydro-5H-thieno[3,2-b]pyridine-4-carboxylate (CID 139897752) is tert-butyl 2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazine-1-carbonyl]-6,7-dihydro-5H-thieno[3,2-b]pyridine-4-carboxylate.

What is the SMILES notation for tert-butyl 2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazine-1-carbonyl]-6,7-dihydro-5H-thieno[3,2-b]pyridine-4-carboxylate?

The canonical SMILES for tert-butyl 2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazine-1-carbonyl]-6,7-dihydro-5H-thieno[3,2-b]pyridine-4-carboxylate is CC(C)(C)OC(=O)N1CCCc2sc(C(=O)N3CCN(S(=O)(=O)c4cc5cc(Cl)ccc5[nH]4)CC3)cc21.

What is the InChIKey of tert-butyl 2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazine-1-carbonyl]-6,7-dihydro-5H-thieno[3,2-b]pyridine-4-carboxylate?

The InChIKey is USJZMDGJIRIHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O5S2/c1-25(2,3)35-24(32)30-8-4-5-20-19(30)15-21(36-20)23(31)28-9-11-29(12-10-28)37(33,34)22-14-16-13-17(26)6-7-18(16)27-22/h6-7,13-15,27H,4-5,8-12H2,1-3H3.

What are the key properties of tert-butyl 2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazine-1-carbonyl]-6,7-dihydro-5H-thieno[3,2-b]pyridine-4-carboxylate?

tert-butyl 2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazine-1-carbonyl]-6,7-dihydro-5H-thieno[3,2-b]pyridine-4-carboxylate has a molecular weight of 565.12 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazine-1-carbonyl]-6,7-dihydro-5H-thieno[3,2-b]pyridine-4-carboxylate is sourced from PubChem (CID 139897752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).