7-[chloro-(5-iodothiophen-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine

C14H12ClIO2S — CID 79684711

IUPAC7-[chloro-(5-iodothiophen-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
SMILESClC(c1csc(I)c1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H12ClIO2S/c15-14(10-7-13(16)19-8-10)9-2-3-11-12(6-9)18-5-1-4-17-11/h2-3,6-8,14H,1,4-5H2
InChIKeyLELPALWHEOTZSH-UHFFFAOYSA-N
MW406.67 g/mol
LogP4.84
Rot. Bonds2

About 7-[chloro-(5-iodothiophen-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine

7-[chloro-(5-iodothiophen-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine (PubChem CID 79684711) has the molecular formula C14H12ClIO2S and a molecular weight of 406.67 g/mol. Its IUPAC name is 7-[chloro-(5-iodothiophen-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine.

Molecular Properties

Compound Name7-[chloro-(5-iodothiophen-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
PubChem CID79684711
Molecular FormulaC14H12ClIO2S
Molecular Weight406.67 g/mol
Exact Mass405.93
IUPAC Name7-[chloro-(5-iodothiophen-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
SMILESClC(c1csc(I)c1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H12ClIO2S/c15-14(10-7-13(16)19-8-10)9-2-3-11-12(6-9)18-5-1-4-17-11/h2-3,6-8,14H,1,4-5H2
InChIKeyLELPALWHEOTZSH-UHFFFAOYSA-N
XLogP4.84
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.67
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 7-[chloro-(5-iodothiophen-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine 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-chloro-8-[chloro-(5-iodothiophen-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 79684548
7-[chloro-(3,5-dimethylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63429848
7-[(5-bromofuran-2-yl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 61085543
4-[chloro-(4-chlorophenyl)methyl]-2-iodothiophene
CID 79684464
7-[(3-bromo-4-methylphenyl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 81460256
3,4-dihydro-2H-chromen-6-yl-(5-iodothiophen-3-yl)methanol
CID 79684302
5-[chloro-(5-iodothiophen-3-yl)methyl]-2,2-dimethyl-3H-1-benzofuran
CID 79683676
6-[chloro-(3-chlorothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 80530414
6-[chloro-(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 61086135
3,4-dihydro-2H-chromen-6-yl-(5-iodothiophen-3-yl)methanamine
CID 79693199
7-[(5-bromothiophen-3-yl)-chloromethyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine
CID 107964826
7-[chloro-(2,3-dichlorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63429460

Frequently Asked Questions

What is the IUPAC name of 7-[chloro-(5-iodothiophen-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine?
The IUPAC name of 7-[chloro-(5-iodothiophen-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine (CID 79684711) is 7-[chloro-(5-iodothiophen-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine.
What is the SMILES notation for 7-[chloro-(5-iodothiophen-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine?
The canonical SMILES for 7-[chloro-(5-iodothiophen-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine is ClC(c1csc(I)c1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 7-[chloro-(5-iodothiophen-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine?
The InChIKey is LELPALWHEOTZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClIO2S/c15-14(10-7-13(16)19-8-10)9-2-3-11-12(6-9)18-5-1-4-17-11/h2-3,6-8,14H,1,4-5H2.
What are the key properties of 7-[chloro-(5-iodothiophen-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine?
7-[chloro-(5-iodothiophen-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine has a molecular weight of 406.67 g/mol, XLogP of 4.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[chloro-(5-iodothiophen-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine is sourced from PubChem (CID 79684711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).