2-amino-4-[4-[(4-bromophenoxy)methyl]-5-methylthiophen-2-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile

C22H19BrN2O3S — CID 4290062

IUPAC2-amino-4-[4-[(4-bromophenoxy)methyl]-5-methylthiophen-2-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESCc1sc(C2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc1COc1ccc(Br)cc1
InChIInChI=1S/C22H19BrN2O3S/c1-12-13(11-27-15-7-5-14(23)6-8-15)9-19(29-12)20-16(10-24)22(25)28-18-4-2-3-17(26)21(18)20/h5-9,20H,2-4,11,25H2,1H3
InChIKeyWMCGXLIVDFLMQE-UHFFFAOYSA-N
MW471.38 g/mol
LogP5.21
Rot. Bonds4

About 2-amino-4-[4-[(4-bromophenoxy)methyl]-5-methylthiophen-2-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile

2-amino-4-[4-[(4-bromophenoxy)methyl]-5-methylthiophen-2-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (PubChem CID 4290062) has the molecular formula C22H19BrN2O3S and a molecular weight of 471.38 g/mol. Its IUPAC name is 2-amino-4-[4-[(4-bromophenoxy)methyl]-5-methylthiophen-2-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[4-[(4-bromophenoxy)methyl]-5-methylthiophen-2-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
PubChem CID4290062
Molecular FormulaC22H19BrN2O3S
Molecular Weight471.38 g/mol
Exact Mass470.03
IUPAC Name2-amino-4-[4-[(4-bromophenoxy)methyl]-5-methylthiophen-2-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESCc1sc(C2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc1COc1ccc(Br)cc1
InChIInChI=1S/C22H19BrN2O3S/c1-12-13(11-27-15-7-5-14(23)6-8-15)9-19(29-12)20-16(10-24)22(25)28-18-4-2-3-17(26)21(18)20/h5-9,20H,2-4,11,25H2,1H3
InChIKeyWMCGXLIVDFLMQE-UHFFFAOYSA-N
XLogP5.21
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.38
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-amino-4-[4-[(4-bromophenoxy)methyl]-5-methylthiophen-2-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R)-2-amino-4-(4-bromo-5-ethylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1050519
2-amino-4-(4-bromophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 2838990
(4R)-2-amino-4-[4-[(4-methylphenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 126132954
(4R)-2-amino-4-(4-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 672996
(4R)-2-amino-4-[4-[(2-fluorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1317041
(4S)-2-amino-4-[4-[(2-fluorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1317040
(4S)-2-amino-4-(5-bromo-2-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 126154872
(4S)-2-amino-4-[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 995917
(4R)-2-amino-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1041798
2-amino-4-[3-[(4-chlorophenoxy)methyl]-2,4,6-trimethylphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 4584013
(4R)-2-amino-4-(4-butoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 7013357
(4S)-2-amino-4-[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1312592

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-[(4-bromophenoxy)methyl]-5-methylthiophen-2-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The IUPAC name of 2-amino-4-[4-[(4-bromophenoxy)methyl]-5-methylthiophen-2-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (CID 4290062) is 2-amino-4-[4-[(4-bromophenoxy)methyl]-5-methylthiophen-2-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-[4-[(4-bromophenoxy)methyl]-5-methylthiophen-2-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The canonical SMILES for 2-amino-4-[4-[(4-bromophenoxy)methyl]-5-methylthiophen-2-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is Cc1sc(C2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc1COc1ccc(Br)cc1.
What is the InChIKey of 2-amino-4-[4-[(4-bromophenoxy)methyl]-5-methylthiophen-2-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The InChIKey is WMCGXLIVDFLMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN2O3S/c1-12-13(11-27-15-7-5-14(23)6-8-15)9-19(29-12)20-16(10-24)22(25)28-18-4-2-3-17(26)21(18)20/h5-9,20H,2-4,11,25H2,1H3.
What are the key properties of 2-amino-4-[4-[(4-bromophenoxy)methyl]-5-methylthiophen-2-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
2-amino-4-[4-[(4-bromophenoxy)methyl]-5-methylthiophen-2-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile has a molecular weight of 471.38 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[4-[(4-bromophenoxy)methyl]-5-methylthiophen-2-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is sourced from PubChem (CID 4290062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).