2-amino-4-(4-bromothiophen-2-yl)-7-(dimethylamino)-4H-chromene-3-carbonitrile

C16H14BrN3OS — CID 3500695

IUPAC2-amino-4-(4-bromothiophen-2-yl)-7-(dimethylamino)-4H-chromene-3-carbonitrile
SMILESCN(C)c1ccc2c(c1)OC(N)=C(C#N)C2c1cc(Br)cs1
InChIInChI=1S/C16H14BrN3OS/c1-20(2)10-3-4-11-13(6-10)21-16(19)12(7-18)15(11)14-5-9(17)8-22-14/h3-6,8,15H,19H2,1-2H3
InChIKeyXJAMFJVAUTWYAR-UHFFFAOYSA-N
MW376.28 g/mol
LogP3.79
Rot. Bonds2

About 2-amino-4-(4-bromothiophen-2-yl)-7-(dimethylamino)-4H-chromene-3-carbonitrile

2-amino-4-(4-bromothiophen-2-yl)-7-(dimethylamino)-4H-chromene-3-carbonitrile (PubChem CID 3500695) has the molecular formula C16H14BrN3OS and a molecular weight of 376.28 g/mol. Its IUPAC name is 2-amino-4-(4-bromothiophen-2-yl)-7-(dimethylamino)-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(4-bromothiophen-2-yl)-7-(dimethylamino)-4H-chromene-3-carbonitrile
PubChem CID3500695
Molecular FormulaC16H14BrN3OS
Molecular Weight376.28 g/mol
Exact Mass375.00
IUPAC Name2-amino-4-(4-bromothiophen-2-yl)-7-(dimethylamino)-4H-chromene-3-carbonitrile
SMILESCN(C)c1ccc2c(c1)OC(N)=C(C#N)C2c1cc(Br)cs1
InChIInChI=1S/C16H14BrN3OS/c1-20(2)10-3-4-11-13(6-10)21-16(19)12(7-18)15(11)14-5-9(17)8-22-14/h3-6,8,15H,19H2,1-2H3
InChIKeyXJAMFJVAUTWYAR-UHFFFAOYSA-N
XLogP3.79
TPSA62.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.28
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-bromothiophen-2-yl)-7-(dimethylamino)-4H-chromene-3-carbonitrile?
The IUPAC name of 2-amino-4-(4-bromothiophen-2-yl)-7-(dimethylamino)-4H-chromene-3-carbonitrile (CID 3500695) is 2-amino-4-(4-bromothiophen-2-yl)-7-(dimethylamino)-4H-chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(4-bromothiophen-2-yl)-7-(dimethylamino)-4H-chromene-3-carbonitrile?
The canonical SMILES for 2-amino-4-(4-bromothiophen-2-yl)-7-(dimethylamino)-4H-chromene-3-carbonitrile is CN(C)c1ccc2c(c1)OC(N)=C(C#N)C2c1cc(Br)cs1.
What is the InChIKey of 2-amino-4-(4-bromothiophen-2-yl)-7-(dimethylamino)-4H-chromene-3-carbonitrile?
The InChIKey is XJAMFJVAUTWYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3OS/c1-20(2)10-3-4-11-13(6-10)21-16(19)12(7-18)15(11)14-5-9(17)8-22-14/h3-6,8,15H,19H2,1-2H3.
What are the key properties of 2-amino-4-(4-bromothiophen-2-yl)-7-(dimethylamino)-4H-chromene-3-carbonitrile?
2-amino-4-(4-bromothiophen-2-yl)-7-(dimethylamino)-4H-chromene-3-carbonitrile has a molecular weight of 376.28 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-bromothiophen-2-yl)-7-(dimethylamino)-4H-chromene-3-carbonitrile is sourced from PubChem (CID 3500695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).