2-amino-4-[4-(dimethylamino)phenyl]-4H-[1]benzothiolo[3,2-b]pyran-3-carbonitrile

C20H17N3OS — CID 3153376

IUPAC2-amino-4-[4-(dimethylamino)phenyl]-4H-[1]benzothiolo[3,2-b]pyran-3-carbonitrile
SMILESCN(C)c1ccc(C2C(C#N)=C(N)Oc3c2sc2ccccc32)cc1
InChIInChI=1S/C20H17N3OS/c1-23(2)13-9-7-12(8-10-13)17-15(11-21)20(22)24-18-14-5-3-4-6-16(14)25-19(17)18/h3-10,17H,22H2,1-2H3
InChIKeyFYLKDLWGTPJDAW-UHFFFAOYSA-N
MW347.44 g/mol
LogP4.19
Rot. Bonds2

About 2-amino-4-[4-(dimethylamino)phenyl]-4H-[1]benzothiolo[3,2-b]pyran-3-carbonitrile

2-amino-4-[4-(dimethylamino)phenyl]-4H-[1]benzothiolo[3,2-b]pyran-3-carbonitrile (PubChem CID 3153376) has the molecular formula C20H17N3OS and a molecular weight of 347.44 g/mol. Its IUPAC name is 2-amino-4-[4-(dimethylamino)phenyl]-4H-[1]benzothiolo[3,2-b]pyran-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[4-(dimethylamino)phenyl]-4H-[1]benzothiolo[3,2-b]pyran-3-carbonitrile
PubChem CID3153376
Molecular FormulaC20H17N3OS
Molecular Weight347.44 g/mol
Exact Mass347.11
IUPAC Name2-amino-4-[4-(dimethylamino)phenyl]-4H-[1]benzothiolo[3,2-b]pyran-3-carbonitrile
SMILESCN(C)c1ccc(C2C(C#N)=C(N)Oc3c2sc2ccccc32)cc1
InChIInChI=1S/C20H17N3OS/c1-23(2)13-9-7-12(8-10-13)17-15(11-21)20(22)24-18-14-5-3-4-6-16(14)25-19(17)18/h3-10,17H,22H2,1-2H3
InChIKeyFYLKDLWGTPJDAW-UHFFFAOYSA-N
XLogP4.19
TPSA62.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dhp_amino_CN_D(5)', 'substructure': 'N/A'}

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Related Compounds

(4R)-2-amino-4-(3-phenoxyphenyl)-4H-[1]benzothiolo[3,2-b]pyran-3-carbonitrile
CID 2348106
(4S)-2-amino-4-thiophen-2-yl-4H-[1]benzothiolo[3,2-b]pyran-3-carbonitrile
CID 876921
(4S)-2-amino-4-(2,3-dimethoxyphenyl)-4H-[1]benzothiolo[3,2-b]pyran-3-carbonitrile
CID 2348099
2-amino-5-oxo-4-phenyl-4H-thiochromeno[4,3-b]pyran-3-carbonitrile
CID 4915894
4-amino-6-[4-(dimethylamino)phenyl]-8-oxo-3-oxa-9-azatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),4,11,13,15,17-heptaene-5-carbonitrile
CID 155515683
2-amino-6-bromo-4-(4-chlorophenyl)-4H-[1]benzothiolo[3,2-b]pyran-3-carbonitrile
CID 155813563
2,6-diamino-4-[4-(dimethylamino)phenyl]-4H-thiopyran-3,5-dicarbonitrile
CID 3625484
6-amino-4-[4-(dimethylamino)phenyl]-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3987344
(4S)-2-amino-4-(5-methylfuran-2-yl)-5-oxo-4H-thiochromeno[4,3-b]pyran-3-carbonitrile
CID 95401683
methyl (7R)-5-amino-6-cyano-2-methyl-7-(3-methyl-1-benzothiophen-2-yl)-7H-thieno[3,2-b]pyran-3-carboxylate
CID 7343965
2-amino-4-(2-methoxyphenyl)-5-oxo-4H-thiochromeno[4,3-b]pyran-3-carbonitrile
CID 4920915
(6R)-4-amino-6-(4-chlorophenyl)-11,13-dimethyl-3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-5-carbonitrile
CID 1002501

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-(dimethylamino)phenyl]-4H-[1]benzothiolo[3,2-b]pyran-3-carbonitrile?
The IUPAC name of 2-amino-4-[4-(dimethylamino)phenyl]-4H-[1]benzothiolo[3,2-b]pyran-3-carbonitrile (CID 3153376) is 2-amino-4-[4-(dimethylamino)phenyl]-4H-[1]benzothiolo[3,2-b]pyran-3-carbonitrile.
What is the SMILES notation for 2-amino-4-[4-(dimethylamino)phenyl]-4H-[1]benzothiolo[3,2-b]pyran-3-carbonitrile?
The canonical SMILES for 2-amino-4-[4-(dimethylamino)phenyl]-4H-[1]benzothiolo[3,2-b]pyran-3-carbonitrile is CN(C)c1ccc(C2C(C#N)=C(N)Oc3c2sc2ccccc32)cc1.
What is the InChIKey of 2-amino-4-[4-(dimethylamino)phenyl]-4H-[1]benzothiolo[3,2-b]pyran-3-carbonitrile?
The InChIKey is FYLKDLWGTPJDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3OS/c1-23(2)13-9-7-12(8-10-13)17-15(11-21)20(22)24-18-14-5-3-4-6-16(14)25-19(17)18/h3-10,17H,22H2,1-2H3.
What are the key properties of 2-amino-4-[4-(dimethylamino)phenyl]-4H-[1]benzothiolo[3,2-b]pyran-3-carbonitrile?
2-amino-4-[4-(dimethylamino)phenyl]-4H-[1]benzothiolo[3,2-b]pyran-3-carbonitrile has a molecular weight of 347.44 g/mol, XLogP of 4.19, 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-(dimethylamino)phenyl]-4H-[1]benzothiolo[3,2-b]pyran-3-carbonitrile is sourced from PubChem (CID 3153376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).