5-[3-bromo-5-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-2-yl]-7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine

C18H15BrO4S3 — CID 89483955

IUPAC5-[3-bromo-5-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-2-yl]-7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine
SMILESCc1sc(-c2cc(Br)c(-c3sc(C)c4c3OCCO4)s2)c2c1OCCO2
InChIInChI=1S/C18H15BrO4S3/c1-8-12-14(22-5-3-20-12)17(24-8)11-7-10(19)16(26-11)18-15-13(9(2)25-18)21-4-6-23-15/h7H,3-6H2,1-2H3
InChIKeyKWHOJTOMZANKHG-UHFFFAOYSA-N
MW471.42 g/mol
LogP6.13
Rot. Bonds2

About 5-[3-bromo-5-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-2-yl]-7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine

5-[3-bromo-5-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-2-yl]-7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine (PubChem CID 89483955) has the molecular formula C18H15BrO4S3 and a molecular weight of 471.42 g/mol. Its IUPAC name is 5-[3-bromo-5-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-2-yl]-7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine.

Molecular Properties

Compound Name5-[3-bromo-5-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-2-yl]-7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine
PubChem CID89483955
Molecular FormulaC18H15BrO4S3
Molecular Weight471.42 g/mol
Exact Mass469.93
IUPAC Name5-[3-bromo-5-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-2-yl]-7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine
SMILESCc1sc(-c2cc(Br)c(-c3sc(C)c4c3OCCO4)s2)c2c1OCCO2
InChIInChI=1S/C18H15BrO4S3/c1-8-12-14(22-5-3-20-12)17(24-8)11-7-10(19)16(26-11)18-15-13(9(2)25-18)21-4-6-23-15/h7H,3-6H2,1-2H3
InChIKeyKWHOJTOMZANKHG-UHFFFAOYSA-N
XLogP6.13
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.42
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-[3-bromo-5-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-2-yl]-7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7,7'-Dibromo-2,2',3,3'-tetrahydro-5,5'-bithieno[3,4-b][1,4]dioxine
CID 21049574
5,5'-(2,5-Thiophenediyl)bis[2,3-dihydrothieno[3,4-b]-1,4-dioxin]
CID 57370586
5,7-Di(thiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 59489445
5-Bromo-7-[(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 59591619
5-Bromo-7-thiophen-2-yl-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 15488040
5,7-Bis(2,3-dihydrothieno[3,4-b][1,4]dithiin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 101382609
7-Hexyl-5-[5-[5-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-2-yl]thiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 101742762
5-(3-Bromothiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 102576628
5-[5-[5-(2,3-Dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-2-yl]thiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 15417851
4,10-Dibromo-5-[2-(2-methoxyethoxy)ethoxy]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 58309374
7-Methyl-5-(5-methylthiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 59725280
7-Methyl-5-(2-methylthieno[3,2-b]thiophen-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 68010080

Frequently Asked Questions

What is the IUPAC name of 5-[3-bromo-5-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-2-yl]-7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The IUPAC name of 5-[3-bromo-5-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-2-yl]-7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine (CID 89483955) is 5-[3-bromo-5-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-2-yl]-7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine.
What is the SMILES notation for 5-[3-bromo-5-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-2-yl]-7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The canonical SMILES for 5-[3-bromo-5-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-2-yl]-7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine is Cc1sc(-c2cc(Br)c(-c3sc(C)c4c3OCCO4)s2)c2c1OCCO2.
What is the InChIKey of 5-[3-bromo-5-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-2-yl]-7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The InChIKey is KWHOJTOMZANKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrO4S3/c1-8-12-14(22-5-3-20-12)17(24-8)11-7-10(19)16(26-11)18-15-13(9(2)25-18)21-4-6-23-15/h7H,3-6H2,1-2H3.
What are the key properties of 5-[3-bromo-5-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-2-yl]-7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine?
5-[3-bromo-5-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-2-yl]-7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine has a molecular weight of 471.42 g/mol, XLogP of 6.13, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-bromo-5-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-2-yl]-7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine is sourced from PubChem (CID 89483955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).