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

C17H14BrNOS — CID 114709182

IUPAC2-(1-benzothiophen-3-yl)-7-bromo-3,4-dihydro-2H-chromen-4-amine
SMILESNC1CC(c2csc3ccccc23)Oc2cc(Br)ccc21
InChIInChI=1S/C17H14BrNOS/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/h1-7,9,14,16H,8,19H2
InChIKeyHPUDQUUPRPJZJT-UHFFFAOYSA-N
MW360.28 g/mol
LogP5.19
Rot. Bonds1

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

2-(1-benzothiophen-3-yl)-7-bromo-3,4-dihydro-2H-chromen-4-amine (PubChem CID 114709182) has the molecular formula C17H14BrNOS and a molecular weight of 360.28 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-yl)-7-bromo-3,4-dihydro-2H-chromen-4-amine.

Molecular Properties

Compound Name2-(1-benzothiophen-3-yl)-7-bromo-3,4-dihydro-2H-chromen-4-amine
PubChem CID114709182
Molecular FormulaC17H14BrNOS
Molecular Weight360.28 g/mol
Exact Mass359.00
IUPAC Name2-(1-benzothiophen-3-yl)-7-bromo-3,4-dihydro-2H-chromen-4-amine
SMILESNC1CC(c2csc3ccccc23)Oc2cc(Br)ccc21
InChIInChI=1S/C17H14BrNOS/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/h1-7,9,14,16H,8,19H2
InChIKeyHPUDQUUPRPJZJT-UHFFFAOYSA-N
XLogP5.19
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.28
LogP ≤ 55.19
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-ol
CID 114714624
7-bromo-2-thiophen-2-yl-3,4-dihydro-2H-chromen-4-amine
CID 114709140
7-bromo-2-(3-bromophenyl)-3,4-dihydro-2H-chromen-4-amine
CID 114709292
(4S)-7-bromo-2-(3-methylthiophen-2-yl)-3,4-dihydro-2H-chromen-4-amine
CID 104945595
(4R)-7-bromo-2-(4-methyl-1,3-thiazol-2-yl)-3,4-dihydro-2H-chromen-4-amine
CID 104945527
(4R)-7-bromo-2-(5-bromo-2-methoxyphenyl)-3,4-dihydro-2H-chromen-4-amine
CID 104945420
(4R)-7-bromo-2-(5-bromothiophen-2-yl)-3,4-dihydro-2H-chromen-4-amine
CID 104945569
(4R)-6-bromo-2-(2-bromophenyl)-3,4-dihydro-2H-chromen-4-amine
CID 104947405
(4R)-7-bromo-2-(4-cyclopropylphenyl)-3,4-dihydro-2H-chromen-4-amine
CID 104945558
(4R)-7-bromo-2-(4-fluoro-2-methylphenyl)-3,4-dihydro-2H-chromen-4-amine
CID 104945572
6-bromo-2-(4-bromothiophen-3-yl)-3,4-dihydro-2H-chromen-4-amine
CID 112739916
(4R)-2-(2-bromophenyl)-3,4-dihydro-2H-chromen-4-amine
CID 104946116

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-3-yl)-7-bromo-3,4-dihydro-2H-chromen-4-amine?
The IUPAC name of 2-(1-benzothiophen-3-yl)-7-bromo-3,4-dihydro-2H-chromen-4-amine (CID 114709182) is 2-(1-benzothiophen-3-yl)-7-bromo-3,4-dihydro-2H-chromen-4-amine.
What is the SMILES notation for 2-(1-benzothiophen-3-yl)-7-bromo-3,4-dihydro-2H-chromen-4-amine?
The canonical SMILES for 2-(1-benzothiophen-3-yl)-7-bromo-3,4-dihydro-2H-chromen-4-amine is NC1CC(c2csc3ccccc23)Oc2cc(Br)ccc21.
What is the InChIKey of 2-(1-benzothiophen-3-yl)-7-bromo-3,4-dihydro-2H-chromen-4-amine?
The InChIKey is HPUDQUUPRPJZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNOS/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/h1-7,9,14,16H,8,19H2.
What are the key properties of 2-(1-benzothiophen-3-yl)-7-bromo-3,4-dihydro-2H-chromen-4-amine?
2-(1-benzothiophen-3-yl)-7-bromo-3,4-dihydro-2H-chromen-4-amine has a molecular weight of 360.28 g/mol, XLogP of 5.19, 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-amine is sourced from PubChem (CID 114709182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).