[5-bromo-3-(3,4-dimethoxyphenyl)-1-benzothiophen-2-yl]-morpholin-4-ylmethanone

C21H20BrNO4S — CID 19002375

IUPAC[5-bromo-3-(3,4-dimethoxyphenyl)-1-benzothiophen-2-yl]-morpholin-4-ylmethanone
SMILESCOc1ccc(-c2c(C(=O)N3CCOCC3)sc3ccc(Br)cc23)cc1OC
InChIInChI=1S/C21H20BrNO4S/c1-25-16-5-3-13(11-17(16)26-2)19-15-12-14(22)4-6-18(15)28-20(19)21(24)23-7-9-27-10-8-23/h3-6,11-12H,7-10H2,1-2H3
InChIKeyKXSAMMQBPLXQHV-UHFFFAOYSA-N
MW462.37 g/mol
LogP4.82
Rot. Bonds4

About [5-bromo-3-(3,4-dimethoxyphenyl)-1-benzothiophen-2-yl]-morpholin-4-ylmethanone

[5-bromo-3-(3,4-dimethoxyphenyl)-1-benzothiophen-2-yl]-morpholin-4-ylmethanone (PubChem CID 19002375) has the molecular formula C21H20BrNO4S and a molecular weight of 462.37 g/mol. Its IUPAC name is [5-bromo-3-(3,4-dimethoxyphenyl)-1-benzothiophen-2-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[5-bromo-3-(3,4-dimethoxyphenyl)-1-benzothiophen-2-yl]-morpholin-4-ylmethanone
PubChem CID19002375
Molecular FormulaC21H20BrNO4S
Molecular Weight462.37 g/mol
Exact Mass461.03
IUPAC Name[5-bromo-3-(3,4-dimethoxyphenyl)-1-benzothiophen-2-yl]-morpholin-4-ylmethanone
SMILESCOc1ccc(-c2c(C(=O)N3CCOCC3)sc3ccc(Br)cc23)cc1OC
InChIInChI=1S/C21H20BrNO4S/c1-25-16-5-3-13(11-17(16)26-2)19-15-12-14(22)4-6-18(15)28-20(19)21(24)23-7-9-27-10-8-23/h3-6,11-12H,7-10H2,1-2H3
InChIKeyKXSAMMQBPLXQHV-UHFFFAOYSA-N
XLogP4.82
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.37
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-bromo-3-(3,4-dimethoxyphenyl)-1-benzothiophen-2-yl]-morpholin-4-ylmethanone?
The IUPAC name of [5-bromo-3-(3,4-dimethoxyphenyl)-1-benzothiophen-2-yl]-morpholin-4-ylmethanone (CID 19002375) is [5-bromo-3-(3,4-dimethoxyphenyl)-1-benzothiophen-2-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [5-bromo-3-(3,4-dimethoxyphenyl)-1-benzothiophen-2-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [5-bromo-3-(3,4-dimethoxyphenyl)-1-benzothiophen-2-yl]-morpholin-4-ylmethanone is COc1ccc(-c2c(C(=O)N3CCOCC3)sc3ccc(Br)cc23)cc1OC.
What is the InChIKey of [5-bromo-3-(3,4-dimethoxyphenyl)-1-benzothiophen-2-yl]-morpholin-4-ylmethanone?
The InChIKey is KXSAMMQBPLXQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrNO4S/c1-25-16-5-3-13(11-17(16)26-2)19-15-12-14(22)4-6-18(15)28-20(19)21(24)23-7-9-27-10-8-23/h3-6,11-12H,7-10H2,1-2H3.
What are the key properties of [5-bromo-3-(3,4-dimethoxyphenyl)-1-benzothiophen-2-yl]-morpholin-4-ylmethanone?
[5-bromo-3-(3,4-dimethoxyphenyl)-1-benzothiophen-2-yl]-morpholin-4-ylmethanone has a molecular weight of 462.37 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-3-(3,4-dimethoxyphenyl)-1-benzothiophen-2-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 19002375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).