(4S)-2-amino-4-(2-bromo-5-methoxyphenyl)-5-oxo-4H-thiochromeno[4,3-b]pyran-3-carbonitrile

C20H13BrN2O3S — CID 42587988

IUPAC(4S)-2-amino-4-(2-bromo-5-methoxyphenyl)-5-oxo-4H-thiochromeno[4,3-b]pyran-3-carbonitrile
SMILESCOc1ccc(Br)c([C@H]2C(C#N)=C(N)Oc3c2c(=O)sc2ccccc32)c1
InChIInChI=1S/C20H13BrN2O3S/c1-25-10-6-7-14(21)12(8-10)16-13(9-22)19(23)26-18-11-4-2-3-5-15(11)27-20(24)17(16)18/h2-8,16H,23H2,1H3/t16-/m0/s1
InChIKeyKBDKZSRVAICMPG-INIZCTEOSA-N
MW441.31 g/mol
LogP4.25
Rot. Bonds2

About (4S)-2-amino-4-(2-bromo-5-methoxyphenyl)-5-oxo-4H-thiochromeno[4,3-b]pyran-3-carbonitrile

(4S)-2-amino-4-(2-bromo-5-methoxyphenyl)-5-oxo-4H-thiochromeno[4,3-b]pyran-3-carbonitrile (PubChem CID 42587988) has the molecular formula C20H13BrN2O3S and a molecular weight of 441.31 g/mol. Its IUPAC name is (4S)-2-amino-4-(2-bromo-5-methoxyphenyl)-5-oxo-4H-thiochromeno[4,3-b]pyran-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-4-(2-bromo-5-methoxyphenyl)-5-oxo-4H-thiochromeno[4,3-b]pyran-3-carbonitrile
PubChem CID42587988
Molecular FormulaC20H13BrN2O3S
Molecular Weight441.31 g/mol
Exact Mass439.98
IUPAC Name(4S)-2-amino-4-(2-bromo-5-methoxyphenyl)-5-oxo-4H-thiochromeno[4,3-b]pyran-3-carbonitrile
SMILESCOc1ccc(Br)c([C@H]2C(C#N)=C(N)Oc3c2c(=O)sc2ccccc32)c1
InChIInChI=1S/C20H13BrN2O3S/c1-25-10-6-7-14(21)12(8-10)16-13(9-22)19(23)26-18-11-4-2-3-5-15(11)27-20(24)17(16)18/h2-8,16H,23H2,1H3/t16-/m0/s1
InChIKeyKBDKZSRVAICMPG-INIZCTEOSA-N
XLogP4.25
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.31
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4S)-2-amino-4-(2-bromo-5-methoxyphenyl)-5-oxo-4H-thiochromeno[4,3-b]pyran-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

2-amino-4-(2-methoxyphenyl)-5-oxo-4H-thiochromeno[4,3-b]pyran-3-carbonitrile
CID 4920915
2-amino-5-oxo-4-phenyl-4H-thiochromeno[4,3-b]pyran-3-carbonitrile
CID 4915894
(4S)-2-amino-4-(5-methylfuran-2-yl)-5-oxo-4H-thiochromeno[4,3-b]pyran-3-carbonitrile
CID 95401683
2-amino-5-oxo-4-[3-(trifluoromethyl)phenyl]-4H-thiochromeno[4,3-b]pyran-3-carbonitrile
CID 5295204
ethyl 6-amino-4-(2-bromo-5-methoxyphenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169390349
(4S)-2-amino-4-(2-bromophenyl)-7-methoxy-4H-chromene-3-carbonitrile
CID 8613713
(4S)-2-amino-4-(2,3-dimethoxyphenyl)-4H-[1]benzothiolo[3,2-b]pyran-3-carbonitrile
CID 2348099
(4S)-2-amino-4-(3-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 689723
2-amino-4-(3-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 2815055
2-amino-4-(4-bromophenyl)-8-methoxy-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 146595442
2-amino-4-(4-methoxyphenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile
CID 14168965
(4R)-2-amino-4-(4-methoxyphenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile
CID 28611122

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-(2-bromo-5-methoxyphenyl)-5-oxo-4H-thiochromeno[4,3-b]pyran-3-carbonitrile?
The IUPAC name of (4S)-2-amino-4-(2-bromo-5-methoxyphenyl)-5-oxo-4H-thiochromeno[4,3-b]pyran-3-carbonitrile (CID 42587988) is (4S)-2-amino-4-(2-bromo-5-methoxyphenyl)-5-oxo-4H-thiochromeno[4,3-b]pyran-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-4-(2-bromo-5-methoxyphenyl)-5-oxo-4H-thiochromeno[4,3-b]pyran-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-4-(2-bromo-5-methoxyphenyl)-5-oxo-4H-thiochromeno[4,3-b]pyran-3-carbonitrile is COc1ccc(Br)c([C@H]2C(C#N)=C(N)Oc3c2c(=O)sc2ccccc32)c1.
What is the InChIKey of (4S)-2-amino-4-(2-bromo-5-methoxyphenyl)-5-oxo-4H-thiochromeno[4,3-b]pyran-3-carbonitrile?
The InChIKey is KBDKZSRVAICMPG-INIZCTEOSA-N. The full InChI is InChI=1S/C20H13BrN2O3S/c1-25-10-6-7-14(21)12(8-10)16-13(9-22)19(23)26-18-11-4-2-3-5-15(11)27-20(24)17(16)18/h2-8,16H,23H2,1H3/t16-/m0/s1.
What are the key properties of (4S)-2-amino-4-(2-bromo-5-methoxyphenyl)-5-oxo-4H-thiochromeno[4,3-b]pyran-3-carbonitrile?
(4S)-2-amino-4-(2-bromo-5-methoxyphenyl)-5-oxo-4H-thiochromeno[4,3-b]pyran-3-carbonitrile has a molecular weight of 441.31 g/mol, XLogP of 4.25, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-4-(2-bromo-5-methoxyphenyl)-5-oxo-4H-thiochromeno[4,3-b]pyran-3-carbonitrile is sourced from PubChem (CID 42587988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).