(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(2,5-dichlorothiophen-3-yl)methanol

C14H11BrCl2O3S — CID 107964177

IUPAC(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(2,5-dichlorothiophen-3-yl)methanol
SMILESOC(c1cc2c(cc1Br)OCCCO2)c1cc(Cl)sc1Cl
InChIInChI=1S/C14H11BrCl2O3S/c15-9-6-11-10(19-2-1-3-20-11)4-7(9)13(18)8-5-12(16)21-14(8)17/h4-6,13,18H,1-3H2
InChIKeyQWJOTCWKBFAZRY-UHFFFAOYSA-N
MW410.12 g/mol
LogP5.06
Rot. Bonds2

About (7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(2,5-dichlorothiophen-3-yl)methanol

(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(2,5-dichlorothiophen-3-yl)methanol (PubChem CID 107964177) has the molecular formula C14H11BrCl2O3S and a molecular weight of 410.12 g/mol. Its IUPAC name is (7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(2,5-dichlorothiophen-3-yl)methanol.

Molecular Properties

Compound Name(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(2,5-dichlorothiophen-3-yl)methanol
PubChem CID107964177
Molecular FormulaC14H11BrCl2O3S
Molecular Weight410.12 g/mol
Exact Mass407.90
IUPAC Name(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(2,5-dichlorothiophen-3-yl)methanol
SMILESOC(c1cc2c(cc1Br)OCCCO2)c1cc(Cl)sc1Cl
InChIInChI=1S/C14H11BrCl2O3S/c15-9-6-11-10(19-2-1-3-20-11)4-7(9)13(18)8-5-12(16)21-14(8)17/h4-6,13,18H,1-3H2
InChIKeyQWJOTCWKBFAZRY-UHFFFAOYSA-N
XLogP5.06
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.12
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(2,5-dichlorothiophen-3-yl)methanol 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

(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(2,5-dichlorothiophen-3-yl)methanol
CID 107964190
(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(4,5-dimethylthiophen-2-yl)methanol
CID 65238690
(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(2-bromofuran-3-yl)methanol
CID 106855349
(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-methylthiophen-2-yl)methanol
CID 61087646
(4-bromo-2,5-difluorophenyl)-(2,5-dichlorothiophen-3-yl)methanol
CID 107964287
(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(furan-2-yl)methanol
CID 61087648
(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-methylfuran-2-yl)methanol
CID 61087644
(2,5-dichlorothiophen-3-yl)-(2,3-dihydrofuran-5-yl)methanol
CID 107969966
(5-bromo-2-methylthiophen-3-yl)-(2,5-dichlorothiophen-3-yl)methanol
CID 107964308
7-bromo-8-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine
CID 84712960
(2-bromo-5-methylphenyl)-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methanol
CID 81111283
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-chloro-4-methylphenyl)methanol
CID 63195028

Frequently Asked Questions

What is the IUPAC name of (7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(2,5-dichlorothiophen-3-yl)methanol?
The IUPAC name of (7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(2,5-dichlorothiophen-3-yl)methanol (CID 107964177) is (7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(2,5-dichlorothiophen-3-yl)methanol.
What is the SMILES notation for (7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(2,5-dichlorothiophen-3-yl)methanol?
The canonical SMILES for (7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(2,5-dichlorothiophen-3-yl)methanol is OC(c1cc2c(cc1Br)OCCCO2)c1cc(Cl)sc1Cl.
What is the InChIKey of (7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(2,5-dichlorothiophen-3-yl)methanol?
The InChIKey is QWJOTCWKBFAZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrCl2O3S/c15-9-6-11-10(19-2-1-3-20-11)4-7(9)13(18)8-5-12(16)21-14(8)17/h4-6,13,18H,1-3H2.
What are the key properties of (7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(2,5-dichlorothiophen-3-yl)methanol?
(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(2,5-dichlorothiophen-3-yl)methanol has a molecular weight of 410.12 g/mol, XLogP of 5.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(2,5-dichlorothiophen-3-yl)methanol is sourced from PubChem (CID 107964177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).