methyl 2-[1-(5-bromopyrimidin-2-yl)-4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-6-(2-methoxy-2-oxoethyl)piperazin-2-yl]acetate

C22H22BrClN4O6S2 — CID 22710097

About methyl 2-[1-(5-bromopyrimidin-2-yl)-4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-6-(2-methoxy-2-oxoethyl)piperazin-2-yl]acetate

methyl 2-[1-(5-bromopyrimidin-2-yl)-4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-6-(2-methoxy-2-oxoethyl)piperazin-2-yl]acetate (PubChem CID 22710097) has the molecular formula C22H22BrClN4O6S2 and a molecular weight of 617.93 g/mol. Its IUPAC name is methyl 2-[1-(5-bromopyrimidin-2-yl)-4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-6-(2-methoxy-2-oxoethyl)piperazin-2-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[1-(5-bromopyrimidin-2-yl)-4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-6-(2-methoxy-2-oxoethyl)piperazin-2-yl]acetate
• PubChem CID: 22710097
• Molecular Formula: C22H22BrClN4O6S2
• Molecular Weight: 617.93 g/mol
• Exact Mass: 615.99
• IUPAC Name: methyl 2-[1-(5-bromopyrimidin-2-yl)-4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-6-(2-methoxy-2-oxoethyl)piperazin-2-yl]acetate
• SMILES: COC(=O)CC1CN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CC(CC(=O)OC)N1c1ncc(Br)cn1
• InChI: InChI=1S/C22H22BrClN4O6S2/c1-33-19(29)7-16-11-27(36(31,32)21-5-13-3-4-15(24)6-18(13)35-21)12-17(8-20(30)34-2)28(16)22-25-9-14(23)10-26-22/h3-6,9-10,16-17H,7-8,11-12H2,1-2H3
• InChIKey: KQJBDLIVUNCEKH-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 119.00 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.93
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(5-bromopyrimidin-2-yl)-4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-6-(2-methoxy-2-oxoethyl)piperazin-2-yl]acetate?

The IUPAC name of methyl 2-[1-(5-bromopyrimidin-2-yl)-4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-6-(2-methoxy-2-oxoethyl)piperazin-2-yl]acetate (CID 22710097) is methyl 2-[1-(5-bromopyrimidin-2-yl)-4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-6-(2-methoxy-2-oxoethyl)piperazin-2-yl]acetate.

What is the SMILES notation for methyl 2-[1-(5-bromopyrimidin-2-yl)-4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-6-(2-methoxy-2-oxoethyl)piperazin-2-yl]acetate?

The canonical SMILES for methyl 2-[1-(5-bromopyrimidin-2-yl)-4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-6-(2-methoxy-2-oxoethyl)piperazin-2-yl]acetate is COC(=O)CC1CN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CC(CC(=O)OC)N1c1ncc(Br)cn1.

What is the InChIKey of methyl 2-[1-(5-bromopyrimidin-2-yl)-4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-6-(2-methoxy-2-oxoethyl)piperazin-2-yl]acetate?

The InChIKey is KQJBDLIVUNCEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrClN4O6S2/c1-33-19(29)7-16-11-27(36(31,32)21-5-13-3-4-15(24)6-18(13)35-21)12-17(8-20(30)34-2)28(16)22-25-9-14(23)10-26-22/h3-6,9-10,16-17H,7-8,11-12H2,1-2H3.

What are the key properties of methyl 2-[1-(5-bromopyrimidin-2-yl)-4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-6-(2-methoxy-2-oxoethyl)piperazin-2-yl]acetate?

methyl 2-[1-(5-bromopyrimidin-2-yl)-4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-6-(2-methoxy-2-oxoethyl)piperazin-2-yl]acetate has a molecular weight of 617.93 g/mol, XLogP of 3.48, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[1-(5-bromopyrimidin-2-yl)-4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-6-(2-methoxy-2-oxoethyl)piperazin-2-yl]acetate is sourced from PubChem (CID 22710097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).