[3-[(4-bromophenyl)methoxy]-1-benzothiophen-2-yl] ethyl carbonate

C18H15BrO4S — CID 69121482

IUPAC[3-[(4-bromophenyl)methoxy]-1-benzothiophen-2-yl] ethyl carbonate
SMILESCCOC(=O)Oc1sc2ccccc2c1OCc1ccc(Br)cc1
InChIInChI=1S/C18H15BrO4S/c1-2-21-18(20)23-17-16(14-5-3-4-6-15(14)24-17)22-11-12-7-9-13(19)10-8-12/h3-10H,2,11H2,1H3
InChIKeyPKTFYBODCQTHEU-UHFFFAOYSA-N
MW407.29 g/mol
LogP5.78
Rot. Bonds5

About [3-[(4-bromophenyl)methoxy]-1-benzothiophen-2-yl] ethyl carbonate

[3-[(4-bromophenyl)methoxy]-1-benzothiophen-2-yl] ethyl carbonate (PubChem CID 69121482) has the molecular formula C18H15BrO4S and a molecular weight of 407.29 g/mol. Its IUPAC name is [3-[(4-bromophenyl)methoxy]-1-benzothiophen-2-yl] ethyl carbonate.

Molecular Properties

Compound Name[3-[(4-bromophenyl)methoxy]-1-benzothiophen-2-yl] ethyl carbonate
PubChem CID69121482
Molecular FormulaC18H15BrO4S
Molecular Weight407.29 g/mol
Exact Mass405.99
IUPAC Name[3-[(4-bromophenyl)methoxy]-1-benzothiophen-2-yl] ethyl carbonate
SMILESCCOC(=O)Oc1sc2ccccc2c1OCc1ccc(Br)cc1
InChIInChI=1S/C18H15BrO4S/c1-2-21-18(20)23-17-16(14-5-3-4-6-15(14)24-17)22-11-12-7-9-13(19)10-8-12/h3-10H,2,11H2,1H3
InChIKeyPKTFYBODCQTHEU-UHFFFAOYSA-N
XLogP5.78
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.29
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[(4-bromophenyl)methoxy]-1-benzothiophen-2-yl] ethyl carbonate?
The IUPAC name of [3-[(4-bromophenyl)methoxy]-1-benzothiophen-2-yl] ethyl carbonate (CID 69121482) is [3-[(4-bromophenyl)methoxy]-1-benzothiophen-2-yl] ethyl carbonate.
What is the SMILES notation for [3-[(4-bromophenyl)methoxy]-1-benzothiophen-2-yl] ethyl carbonate?
The canonical SMILES for [3-[(4-bromophenyl)methoxy]-1-benzothiophen-2-yl] ethyl carbonate is CCOC(=O)Oc1sc2ccccc2c1OCc1ccc(Br)cc1.
What is the InChIKey of [3-[(4-bromophenyl)methoxy]-1-benzothiophen-2-yl] ethyl carbonate?
The InChIKey is PKTFYBODCQTHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrO4S/c1-2-21-18(20)23-17-16(14-5-3-4-6-15(14)24-17)22-11-12-7-9-13(19)10-8-12/h3-10H,2,11H2,1H3.
What are the key properties of [3-[(4-bromophenyl)methoxy]-1-benzothiophen-2-yl] ethyl carbonate?
[3-[(4-bromophenyl)methoxy]-1-benzothiophen-2-yl] ethyl carbonate has a molecular weight of 407.29 g/mol, XLogP of 5.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-bromophenyl)methoxy]-1-benzothiophen-2-yl] ethyl carbonate is sourced from PubChem (CID 69121482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).