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

IUPACmethyl 2-[1-(5-bromopyrimidin-2-yl)-4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-6-(2-methoxy-2-oxoethyl)piperazin-2-yl]acetate
SMILESCOC(=O)CC1CN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CC(CC(=O)OC)N1c1ncc(Br)cn1
InChIInChI=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
InChIKeyKQJBDLIVUNCEKH-UHFFFAOYSA-N
MW617.93 g/mol
LogP3.48
Rot. Bonds7

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 Namemethyl 2-[1-(5-bromopyrimidin-2-yl)-4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-6-(2-methoxy-2-oxoethyl)piperazin-2-yl]acetate
PubChem CID22710097
Molecular FormulaC22H22BrClN4O6S2
Molecular Weight617.93 g/mol
Exact Mass615.99
IUPAC Namemethyl 2-[1-(5-bromopyrimidin-2-yl)-4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-6-(2-methoxy-2-oxoethyl)piperazin-2-yl]acetate
SMILESCOC(=O)CC1CN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CC(CC(=O)OC)N1c1ncc(Br)cn1
InChIInChI=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
InChIKeyKQJBDLIVUNCEKH-UHFFFAOYSA-N
XLogP3.48
TPSA119.00 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.93
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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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).