1-[4-[3-bromo-4-[(3,5-dimethoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperazin-1-yl]ethanone

C22H24BrN3O4S — CID 46040496

IUPAC1-[4-[3-bromo-4-[(3,5-dimethoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperazin-1-yl]ethanone
SMILESCOc1cc(Cn2c(C(=O)N3CCN(C(C)=O)CC3)cc3scc(Br)c32)cc(OC)c1
InChIInChI=1S/C22H24BrN3O4S/c1-14(27)24-4-6-25(7-5-24)22(28)19-11-20-21(18(23)13-31-20)26(19)12-15-8-16(29-2)10-17(9-15)30-3/h8-11,13H,4-7,12H2,1-3H3
InChIKeyBCSWPTSVHVGIDZ-UHFFFAOYSA-N
MW506.42 g/mol
LogP3.84
Rot. Bonds5

About 1-[4-[3-bromo-4-[(3,5-dimethoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperazin-1-yl]ethanone

1-[4-[3-bromo-4-[(3,5-dimethoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperazin-1-yl]ethanone (PubChem CID 46040496) has the molecular formula C22H24BrN3O4S and a molecular weight of 506.42 g/mol. Its IUPAC name is 1-[4-[3-bromo-4-[(3,5-dimethoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-bromo-4-[(3,5-dimethoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperazin-1-yl]ethanone
PubChem CID46040496
Molecular FormulaC22H24BrN3O4S
Molecular Weight506.42 g/mol
Exact Mass505.07
IUPAC Name1-[4-[3-bromo-4-[(3,5-dimethoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperazin-1-yl]ethanone
SMILESCOc1cc(Cn2c(C(=O)N3CCN(C(C)=O)CC3)cc3scc(Br)c32)cc(OC)c1
InChIInChI=1S/C22H24BrN3O4S/c1-14(27)24-4-6-25(7-5-24)22(28)19-11-20-21(18(23)13-31-20)26(19)12-15-8-16(29-2)10-17(9-15)30-3/h8-11,13H,4-7,12H2,1-3H3
InChIKeyBCSWPTSVHVGIDZ-UHFFFAOYSA-N
XLogP3.84
TPSA64.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.42
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-bromo-4-[(3,5-dimethoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[3-bromo-4-[(3,5-dimethoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperazin-1-yl]ethanone (CID 46040496) is 1-[4-[3-bromo-4-[(3,5-dimethoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[3-bromo-4-[(3,5-dimethoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[3-bromo-4-[(3,5-dimethoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperazin-1-yl]ethanone is COc1cc(Cn2c(C(=O)N3CCN(C(C)=O)CC3)cc3scc(Br)c32)cc(OC)c1.
What is the InChIKey of 1-[4-[3-bromo-4-[(3,5-dimethoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperazin-1-yl]ethanone?
The InChIKey is BCSWPTSVHVGIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrN3O4S/c1-14(27)24-4-6-25(7-5-24)22(28)19-11-20-21(18(23)13-31-20)26(19)12-15-8-16(29-2)10-17(9-15)30-3/h8-11,13H,4-7,12H2,1-3H3.
What are the key properties of 1-[4-[3-bromo-4-[(3,5-dimethoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperazin-1-yl]ethanone?
1-[4-[3-bromo-4-[(3,5-dimethoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperazin-1-yl]ethanone has a molecular weight of 506.42 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-bromo-4-[(3,5-dimethoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 46040496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).