methyl 2-[2-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]acetate

C23H21ClN4O5S2 — CID 54183560

About methyl 2-[2-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]acetate

methyl 2-[2-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]acetate (PubChem CID 54183560) has the molecular formula C23H21ClN4O5S2 and a molecular weight of 533.03 g/mol. Its IUPAC name is methyl 2-[2-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]acetate
• PubChem CID: 54183560
• Molecular Formula: C23H21ClN4O5S2
• Molecular Weight: 533.03 g/mol
• Exact Mass: 532.06
• IUPAC Name: methyl 2-[2-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]acetate
• SMILES: COC(=O)Cn1c(CN2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2=O)cc2ccncc21
• InChI: InChI=1S/C23H21ClN4O5S2/c1-33-22(30)14-28-18(8-15-4-5-25-11-19(15)28)12-26-6-7-27(13-21(26)29)35(31,32)23-9-16-2-3-17(24)10-20(16)34-23/h2-5,8-11H,6-7,12-14H2,1H3
• InChIKey: PDNXPABXGLYHSU-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 101.81 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.03
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]acetate?

The IUPAC name of methyl 2-[2-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]acetate (CID 54183560) is methyl 2-[2-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]acetate.

What is the SMILES notation for methyl 2-[2-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]acetate?

The canonical SMILES for methyl 2-[2-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]acetate is COC(=O)Cn1c(CN2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2=O)cc2ccncc21.

What is the InChIKey of methyl 2-[2-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]acetate?

The InChIKey is PDNXPABXGLYHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O5S2/c1-33-22(30)14-28-18(8-15-4-5-25-11-19(15)28)12-26-6-7-27(13-21(26)29)35(31,32)23-9-16-2-3-17(24)10-20(16)34-23/h2-5,8-11H,6-7,12-14H2,1H3.

What are the key properties of methyl 2-[2-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]acetate?

methyl 2-[2-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]acetate has a molecular weight of 533.03 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]acetate is sourced from PubChem (CID 54183560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).