2-(1-benzothiophen-3-yl)-7-bromo-3,4-dihydro-2H-chromen-4-ol

C17H13BrO2S — CID 114714624

IUPAC2-(1-benzothiophen-3-yl)-7-bromo-3,4-dihydro-2H-chromen-4-ol
SMILESOC1CC(c2csc3ccccc23)Oc2cc(Br)ccc21
InChIInChI=1S/C17H13BrO2S/c18-10-5-6-12-14(19)8-16(20-15(12)7-10)13-9-21-17-4-2-1-3-11(13)17/h1-7,9,14,16,19H,8H2
InChIKeyJLBDWNXMCHCQIG-UHFFFAOYSA-N
MW361.26 g/mol
LogP5.22
Rot. Bonds1

About 2-(1-benzothiophen-3-yl)-7-bromo-3,4-dihydro-2H-chromen-4-ol

2-(1-benzothiophen-3-yl)-7-bromo-3,4-dihydro-2H-chromen-4-ol (PubChem CID 114714624) has the molecular formula C17H13BrO2S and a molecular weight of 361.26 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-yl)-7-bromo-3,4-dihydro-2H-chromen-4-ol.

Molecular Properties

Compound Name2-(1-benzothiophen-3-yl)-7-bromo-3,4-dihydro-2H-chromen-4-ol
PubChem CID114714624
Molecular FormulaC17H13BrO2S
Molecular Weight361.26 g/mol
Exact Mass359.98
IUPAC Name2-(1-benzothiophen-3-yl)-7-bromo-3,4-dihydro-2H-chromen-4-ol
SMILESOC1CC(c2csc3ccccc23)Oc2cc(Br)ccc21
InChIInChI=1S/C17H13BrO2S/c18-10-5-6-12-14(19)8-16(20-15(12)7-10)13-9-21-17-4-2-1-3-11(13)17/h1-7,9,14,16,19H,8H2
InChIKeyJLBDWNXMCHCQIG-UHFFFAOYSA-N
XLogP5.22
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.26
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-benzothiophen-3-yl)-7-bromo-3,4-dihydro-2H-chromen-4-amine
CID 114709182
(4S)-2-(1-benzothiophen-3-yl)-6-methyl-3,4-dihydro-2H-chromen-4-ol
CID 104950495
7-bromo-2-(2-cyclopropylphenyl)-3,4-dihydro-2H-chromen-4-ol
CID 114714801
(4S)-7-bromo-2-(4,5-dibromothiophen-2-yl)-3,4-dihydro-2H-chromen-4-ol
CID 102846006
7-bromo-2-(2-ethoxyphenyl)-3,4-dihydro-2H-chromen-4-ol
CID 114714756
(4R)-7-bromo-2-methyl-3,4-dihydro-2H-chromen-4-ol
CID 104949397
(4S)-7-bromo-2-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-chromen-4-ol
CID 104980275
7-bromo-2-(3-methylphenyl)-3,4-dihydro-2H-chromen-4-ol
CID 114714730
(4S)-7-bromo-2-(3,5-difluorophenyl)-3,4-dihydro-2H-chromen-4-ol
CID 106534714
(4S)-7-bromo-2-(3-bromo-4-methylphenyl)-3,4-dihydro-2H-chromen-4-ol
CID 105404379
(4S)-6-bromo-2-(3-bromothiophen-2-yl)-3,4-dihydro-2H-chromen-4-ol
CID 104951117
2-(2-bromo-5-chlorophenyl)-3,4-dihydro-2H-chromen-4-ol
CID 114715019

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-3-yl)-7-bromo-3,4-dihydro-2H-chromen-4-ol?
The IUPAC name of 2-(1-benzothiophen-3-yl)-7-bromo-3,4-dihydro-2H-chromen-4-ol (CID 114714624) is 2-(1-benzothiophen-3-yl)-7-bromo-3,4-dihydro-2H-chromen-4-ol.
What is the SMILES notation for 2-(1-benzothiophen-3-yl)-7-bromo-3,4-dihydro-2H-chromen-4-ol?
The canonical SMILES for 2-(1-benzothiophen-3-yl)-7-bromo-3,4-dihydro-2H-chromen-4-ol is OC1CC(c2csc3ccccc23)Oc2cc(Br)ccc21.
What is the InChIKey of 2-(1-benzothiophen-3-yl)-7-bromo-3,4-dihydro-2H-chromen-4-ol?
The InChIKey is JLBDWNXMCHCQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrO2S/c18-10-5-6-12-14(19)8-16(20-15(12)7-10)13-9-21-17-4-2-1-3-11(13)17/h1-7,9,14,16,19H,8H2.
What are the key properties of 2-(1-benzothiophen-3-yl)-7-bromo-3,4-dihydro-2H-chromen-4-ol?
2-(1-benzothiophen-3-yl)-7-bromo-3,4-dihydro-2H-chromen-4-ol has a molecular weight of 361.26 g/mol, XLogP of 5.22, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-3-yl)-7-bromo-3,4-dihydro-2H-chromen-4-ol is sourced from PubChem (CID 114714624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).