5-[(7-bromo-1-benzothiophen-3-yl)-chloromethyl]-1,3-dihydro-2-benzofuran

C17H12BrClOS — CID 81128133

IUPAC5-[(7-bromo-1-benzothiophen-3-yl)-chloromethyl]-1,3-dihydro-2-benzofuran
SMILESClC(c1ccc2c(c1)COC2)c1csc2c(Br)cccc12
InChIInChI=1S/C17H12BrClOS/c18-15-3-1-2-13-14(9-21-17(13)15)16(19)10-4-5-11-7-20-8-12(11)6-10/h1-6,9,16H,7-8H2
InChIKeyKFKCKDOLSNMNCW-UHFFFAOYSA-N
MW379.71 g/mol
LogP6.02
Rot. Bonds2

About 5-[(7-bromo-1-benzothiophen-3-yl)-chloromethyl]-1,3-dihydro-2-benzofuran

5-[(7-bromo-1-benzothiophen-3-yl)-chloromethyl]-1,3-dihydro-2-benzofuran (PubChem CID 81128133) has the molecular formula C17H12BrClOS and a molecular weight of 379.71 g/mol. Its IUPAC name is 5-[(7-bromo-1-benzothiophen-3-yl)-chloromethyl]-1,3-dihydro-2-benzofuran.

Molecular Properties

Compound Name5-[(7-bromo-1-benzothiophen-3-yl)-chloromethyl]-1,3-dihydro-2-benzofuran
PubChem CID81128133
Molecular FormulaC17H12BrClOS
Molecular Weight379.71 g/mol
Exact Mass377.95
IUPAC Name5-[(7-bromo-1-benzothiophen-3-yl)-chloromethyl]-1,3-dihydro-2-benzofuran
SMILESClC(c1ccc2c(c1)COC2)c1csc2c(Br)cccc12
InChIInChI=1S/C17H12BrClOS/c18-15-3-1-2-13-14(9-21-17(13)15)16(19)10-4-5-11-7-20-8-12(11)6-10/h1-6,9,16H,7-8H2
InChIKeyKFKCKDOLSNMNCW-UHFFFAOYSA-N
XLogP6.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.71
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(7-bromo-1-benzothiophen-3-yl)-(1,3-dihydro-2-benzofuran-5-yl)methanol
CID 81128772
5-[(7-bromo-1-benzothiophen-3-yl)-chloromethyl]-2,3-dihydro-1-benzofuran
CID 81128905
7-bromo-3-[chloro-(3-fluoro-4-methylphenyl)methyl]-1-benzothiophene
CID 81154172
5-[(2-bromo-4-fluorophenyl)-chloromethyl]-1,3-dihydro-2-benzofuran
CID 55143480
7-bromo-3-(1-chloroethyl)-1-benzothiophene
CID 81146817
7-bromo-3-[(2-bromo-5-methylphenyl)-chloromethyl]-1-benzothiophene
CID 81152926
7-bromo-3-[chloro-(2,4,6-trifluorophenyl)methyl]-1-benzothiophene
CID 81129145
2-[(7-bromo-1-benzothiophen-3-yl)-chloromethyl]-5-methylfuran
CID 81147349
(7-bromo-1-benzothiophen-3-yl)-(4-bromophenyl)methanamine
CID 81141985
5-[(5-bromo-2-iodophenyl)-chloromethyl]-1,3-dihydro-2-benzofuran
CID 114033434
2-[(7-bromo-1-benzothiophen-3-yl)-chloromethyl]-3-methylfuran
CID 81153345
5-[chloro-(3-chlorophenyl)methyl]-1,3-dihydro-2-benzofuran
CID 63021653

Frequently Asked Questions

What is the IUPAC name of 5-[(7-bromo-1-benzothiophen-3-yl)-chloromethyl]-1,3-dihydro-2-benzofuran?
The IUPAC name of 5-[(7-bromo-1-benzothiophen-3-yl)-chloromethyl]-1,3-dihydro-2-benzofuran (CID 81128133) is 5-[(7-bromo-1-benzothiophen-3-yl)-chloromethyl]-1,3-dihydro-2-benzofuran.
What is the SMILES notation for 5-[(7-bromo-1-benzothiophen-3-yl)-chloromethyl]-1,3-dihydro-2-benzofuran?
The canonical SMILES for 5-[(7-bromo-1-benzothiophen-3-yl)-chloromethyl]-1,3-dihydro-2-benzofuran is ClC(c1ccc2c(c1)COC2)c1csc2c(Br)cccc12.
What is the InChIKey of 5-[(7-bromo-1-benzothiophen-3-yl)-chloromethyl]-1,3-dihydro-2-benzofuran?
The InChIKey is KFKCKDOLSNMNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrClOS/c18-15-3-1-2-13-14(9-21-17(13)15)16(19)10-4-5-11-7-20-8-12(11)6-10/h1-6,9,16H,7-8H2.
What are the key properties of 5-[(7-bromo-1-benzothiophen-3-yl)-chloromethyl]-1,3-dihydro-2-benzofuran?
5-[(7-bromo-1-benzothiophen-3-yl)-chloromethyl]-1,3-dihydro-2-benzofuran has a molecular weight of 379.71 g/mol, XLogP of 6.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(7-bromo-1-benzothiophen-3-yl)-chloromethyl]-1,3-dihydro-2-benzofuran is sourced from PubChem (CID 81128133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).