(7-bromo-3-chloro-5,6-dimethoxy-1-benzothiophen-2-yl)-morpholin-4-ylmethanone;(7-bromo-3-chloro-6-hydroxy-5-methoxy-1-benzothiophen-2-yl)-morpholin-4-ylmethanone

C29H28Br2Cl2N2O8S2 — CID 157357585

IUPAC(7-bromo-3-chloro-5,6-dimethoxy-1-benzothiophen-2-yl)-morpholin-4-ylmethanone;(7-bromo-3-chloro-6-hydroxy-5-methoxy-1-benzothiophen-2-yl)-morpholin-4-ylmethanone
SMILESCOc1cc2c(Cl)c(C(=O)N3CCOCC3)sc2c(Br)c1O.COc1cc2c(Cl)c(C(=O)N3CCOCC3)sc2c(Br)c1OC
InChIInChI=1S/C15H15BrClNO4S.C14H13BrClNO4S/c1-20-9-7-8-11(17)14(15(19)18-3-5-22-6-4-18)23-13(8)10(16)12(9)21-2;1-20-8-6-7-10(16)13(22-12(7)9(15)11(8)18)14(19)17-2-4-21-5-3-17/h7H,3-6H2,1-2H3;6,18H,2-5H2,1H3
InChIKeyBIGRBTIDXVTLHP-UHFFFAOYSA-N
MW827.40 g/mol
LogP7.31
Rot. Bonds5

About (7-bromo-3-chloro-5,6-dimethoxy-1-benzothiophen-2-yl)-morpholin-4-ylmethanone;(7-bromo-3-chloro-6-hydroxy-5-methoxy-1-benzothiophen-2-yl)-morpholin-4-ylmethanone

(7-bromo-3-chloro-5,6-dimethoxy-1-benzothiophen-2-yl)-morpholin-4-ylmethanone;(7-bromo-3-chloro-6-hydroxy-5-methoxy-1-benzothiophen-2-yl)-morpholin-4-ylmethanone (PubChem CID 157357585) has the molecular formula C29H28Br2Cl2N2O8S2 and a molecular weight of 827.40 g/mol. Its IUPAC name is (7-bromo-3-chloro-5,6-dimethoxy-1-benzothiophen-2-yl)-morpholin-4-ylmethanone;(7-bromo-3-chloro-6-hydroxy-5-methoxy-1-benzothiophen-2-yl)-morpholin-4-ylmethanone.

Molecular Properties

Compound Name(7-bromo-3-chloro-5,6-dimethoxy-1-benzothiophen-2-yl)-morpholin-4-ylmethanone;(7-bromo-3-chloro-6-hydroxy-5-methoxy-1-benzothiophen-2-yl)-morpholin-4-ylmethanone
PubChem CID157357585
Molecular FormulaC29H28Br2Cl2N2O8S2
Molecular Weight827.40 g/mol
Exact Mass823.90
IUPAC Name(7-bromo-3-chloro-5,6-dimethoxy-1-benzothiophen-2-yl)-morpholin-4-ylmethanone;(7-bromo-3-chloro-6-hydroxy-5-methoxy-1-benzothiophen-2-yl)-morpholin-4-ylmethanone
SMILESCOc1cc2c(Cl)c(C(=O)N3CCOCC3)sc2c(Br)c1O.COc1cc2c(Cl)c(C(=O)N3CCOCC3)sc2c(Br)c1OC
InChIInChI=1S/C15H15BrClNO4S.C14H13BrClNO4S/c1-20-9-7-8-11(17)14(15(19)18-3-5-22-6-4-18)23-13(8)10(16)12(9)21-2;1-20-8-6-7-10(16)13(22-12(7)9(15)11(8)18)14(19)17-2-4-21-5-3-17/h7H,3-6H2,1-2H3;6,18H,2-5H2,1H3
InChIKeyBIGRBTIDXVTLHP-UHFFFAOYSA-N
XLogP7.31
TPSA107.00 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.40
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (7-bromo-3-chloro-5,6-dimethoxy-1-benzothiophen-2-yl)-morpholin-4-ylmethanone;(7-bromo-3-chloro-6-hydroxy-5-methoxy-1-benzothiophen-2-yl)-morpholin-4-ylmethanone with MolForge

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Launch Full Analysis

Related Compounds

(3-chloro-6-hydroxy-5-methoxy-1-benzothiophen-2-yl)-morpholin-4-ylmethanone
CID 67094205
(5,6-dimethoxy-3-methyl-1-benzothiophen-2-yl)-morpholin-4-ylmethanone
CID 67094298
(3,7-dichloro-6-methoxy-1-benzothiophen-2-yl)-pyrrolidin-1-ylmethanone
CID 804179
(3-chloro-1-benzothiophen-2-yl)-morpholin-4-ylmethanone
CID 748154
[5-bromo-3-(3,4-dimethoxyphenyl)-1-benzothiophen-2-yl]-morpholin-4-ylmethanone
CID 19002375
(4-bromo-2,3-dimethoxyphenyl)-morpholin-4-ylmethanone
CID 66800644
(5-fluoro-3-methoxy-1-benzothiophen-2-yl)-morpholin-4-ylmethanone
CID 53014209
(3,4-dihydroxy-5-methoxyphenyl)-morpholin-4-ylmethanethione
CID 3054041
(5-bromo-2-fluoro-3-methoxyphenyl)-morpholin-4-ylmethanone
CID 162421226
morpholin-4-yl-(5,6,7-trimethoxy-3,4-dihydronaphthalen-2-yl)methanone
CID 110181392
(4-chloro-6-methoxy-2-methylquinazolin-7-yl)-morpholin-4-ylmethanone
CID 169095615
(5,7-dibromo-6-methoxy-3-methyl-1-benzofuran-2-yl)-morpholin-4-ylmethanone
CID 1068862

Frequently Asked Questions

What is the IUPAC name of (7-bromo-3-chloro-5,6-dimethoxy-1-benzothiophen-2-yl)-morpholin-4-ylmethanone;(7-bromo-3-chloro-6-hydroxy-5-methoxy-1-benzothiophen-2-yl)-morpholin-4-ylmethanone?
The IUPAC name of (7-bromo-3-chloro-5,6-dimethoxy-1-benzothiophen-2-yl)-morpholin-4-ylmethanone;(7-bromo-3-chloro-6-hydroxy-5-methoxy-1-benzothiophen-2-yl)-morpholin-4-ylmethanone (CID 157357585) is (7-bromo-3-chloro-5,6-dimethoxy-1-benzothiophen-2-yl)-morpholin-4-ylmethanone;(7-bromo-3-chloro-6-hydroxy-5-methoxy-1-benzothiophen-2-yl)-morpholin-4-ylmethanone.
What is the SMILES notation for (7-bromo-3-chloro-5,6-dimethoxy-1-benzothiophen-2-yl)-morpholin-4-ylmethanone;(7-bromo-3-chloro-6-hydroxy-5-methoxy-1-benzothiophen-2-yl)-morpholin-4-ylmethanone?
The canonical SMILES for (7-bromo-3-chloro-5,6-dimethoxy-1-benzothiophen-2-yl)-morpholin-4-ylmethanone;(7-bromo-3-chloro-6-hydroxy-5-methoxy-1-benzothiophen-2-yl)-morpholin-4-ylmethanone is COc1cc2c(Cl)c(C(=O)N3CCOCC3)sc2c(Br)c1O.COc1cc2c(Cl)c(C(=O)N3CCOCC3)sc2c(Br)c1OC.
What is the InChIKey of (7-bromo-3-chloro-5,6-dimethoxy-1-benzothiophen-2-yl)-morpholin-4-ylmethanone;(7-bromo-3-chloro-6-hydroxy-5-methoxy-1-benzothiophen-2-yl)-morpholin-4-ylmethanone?
The InChIKey is BIGRBTIDXVTLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrClNO4S.C14H13BrClNO4S/c1-20-9-7-8-11(17)14(15(19)18-3-5-22-6-4-18)23-13(8)10(16)12(9)21-2;1-20-8-6-7-10(16)13(22-12(7)9(15)11(8)18)14(19)17-2-4-21-5-3-17/h7H,3-6H2,1-2H3;6,18H,2-5H2,1H3.
What are the key properties of (7-bromo-3-chloro-5,6-dimethoxy-1-benzothiophen-2-yl)-morpholin-4-ylmethanone;(7-bromo-3-chloro-6-hydroxy-5-methoxy-1-benzothiophen-2-yl)-morpholin-4-ylmethanone?
(7-bromo-3-chloro-5,6-dimethoxy-1-benzothiophen-2-yl)-morpholin-4-ylmethanone;(7-bromo-3-chloro-6-hydroxy-5-methoxy-1-benzothiophen-2-yl)-morpholin-4-ylmethanone has a molecular weight of 827.40 g/mol, XLogP of 7.31, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (7-bromo-3-chloro-5,6-dimethoxy-1-benzothiophen-2-yl)-morpholin-4-ylmethanone;(7-bromo-3-chloro-6-hydroxy-5-methoxy-1-benzothiophen-2-yl)-morpholin-4-ylmethanone is sourced from PubChem (CID 157357585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).