2-amino-6-bromo-4-(4-chlorophenyl)-4H-[1]benzothiolo[3,2-b]pyran-3-carbonitrile

C18H10BrClN2OS — CID 155813563

IUPAC2-amino-6-bromo-4-(4-chlorophenyl)-4H-[1]benzothiolo[3,2-b]pyran-3-carbonitrile
SMILESN#CC1=C(N)Oc2c(sc3c(Br)cccc23)C1c1ccc(Cl)cc1
InChIInChI=1S/C18H10BrClN2OS/c19-13-3-1-2-11-15-17(24-16(11)13)14(12(8-21)18(22)23-15)9-4-6-10(20)7-5-9/h1-7,14H,22H2
InChIKeyBDVVITYPUUGYJO-UHFFFAOYSA-N
MW417.72 g/mol
LogP5.54
Rot. Bonds1

About 2-amino-6-bromo-4-(4-chlorophenyl)-4H-[1]benzothiolo[3,2-b]pyran-3-carbonitrile

2-amino-6-bromo-4-(4-chlorophenyl)-4H-[1]benzothiolo[3,2-b]pyran-3-carbonitrile (PubChem CID 155813563) has the molecular formula C18H10BrClN2OS and a molecular weight of 417.72 g/mol. Its IUPAC name is 2-amino-6-bromo-4-(4-chlorophenyl)-4H-[1]benzothiolo[3,2-b]pyran-3-carbonitrile.

Molecular Properties

Compound Name2-amino-6-bromo-4-(4-chlorophenyl)-4H-[1]benzothiolo[3,2-b]pyran-3-carbonitrile
PubChem CID155813563
Molecular FormulaC18H10BrClN2OS
Molecular Weight417.72 g/mol
Exact Mass415.94
IUPAC Name2-amino-6-bromo-4-(4-chlorophenyl)-4H-[1]benzothiolo[3,2-b]pyran-3-carbonitrile
SMILESN#CC1=C(N)Oc2c(sc3c(Br)cccc23)C1c1ccc(Cl)cc1
InChIInChI=1S/C18H10BrClN2OS/c19-13-3-1-2-11-15-17(24-16(11)13)14(12(8-21)18(22)23-15)9-4-6-10(20)7-5-9/h1-7,14H,22H2
InChIKeyBDVVITYPUUGYJO-UHFFFAOYSA-N
XLogP5.54
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.72
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-[4-(dimethylamino)phenyl]-4H-[1]benzothiolo[3,2-b]pyran-3-carbonitrile
CID 3153376
2-amino-6-chloro-4-(4-chlorophenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 134876103
(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
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 620671
(4R)-2-amino-4-(3-phenoxyphenyl)-4H-[1]benzothiolo[3,2-b]pyran-3-carbonitrile
CID 2348106
15-bromo-2-(4-bromophenyl)-9-oxa-17-thia-5,7-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3,5,7,11(16),12,14-heptaen-4-amine
CID 155805586
(4R)-2-amino-4-(3-bromo-4-fluorophenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 1379850
2-amino-4-(4-chlorophenyl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile
CID 3898306
(1S)-3-amino-1-(4-chlorophenyl)-1H-benzo[f]chromene-2-carbonitrile
CID 818621
(4S)-2-amino-4-thiophen-2-yl-4H-[1]benzothiolo[3,2-b]pyran-3-carbonitrile
CID 876921
2-amino-4-(2-bromophenyl)-4H-benzo[h]chromene-3-carbonitrile;2-amino-4-(2-fluorophenyl)-4H-benzo[h]chromene-3-carbonitrile;2-amino-4-(4-propan-2-ylphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 159425156
2-amino-5-oxo-4-phenyl-4H-thiochromeno[4,3-b]pyran-3-carbonitrile
CID 4915894

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-bromo-4-(4-chlorophenyl)-4H-[1]benzothiolo[3,2-b]pyran-3-carbonitrile?
The IUPAC name of 2-amino-6-bromo-4-(4-chlorophenyl)-4H-[1]benzothiolo[3,2-b]pyran-3-carbonitrile (CID 155813563) is 2-amino-6-bromo-4-(4-chlorophenyl)-4H-[1]benzothiolo[3,2-b]pyran-3-carbonitrile.
What is the SMILES notation for 2-amino-6-bromo-4-(4-chlorophenyl)-4H-[1]benzothiolo[3,2-b]pyran-3-carbonitrile?
The canonical SMILES for 2-amino-6-bromo-4-(4-chlorophenyl)-4H-[1]benzothiolo[3,2-b]pyran-3-carbonitrile is N#CC1=C(N)Oc2c(sc3c(Br)cccc23)C1c1ccc(Cl)cc1.
What is the InChIKey of 2-amino-6-bromo-4-(4-chlorophenyl)-4H-[1]benzothiolo[3,2-b]pyran-3-carbonitrile?
The InChIKey is BDVVITYPUUGYJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10BrClN2OS/c19-13-3-1-2-11-15-17(24-16(11)13)14(12(8-21)18(22)23-15)9-4-6-10(20)7-5-9/h1-7,14H,22H2.
What are the key properties of 2-amino-6-bromo-4-(4-chlorophenyl)-4H-[1]benzothiolo[3,2-b]pyran-3-carbonitrile?
2-amino-6-bromo-4-(4-chlorophenyl)-4H-[1]benzothiolo[3,2-b]pyran-3-carbonitrile has a molecular weight of 417.72 g/mol, XLogP of 5.54, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-bromo-4-(4-chlorophenyl)-4H-[1]benzothiolo[3,2-b]pyran-3-carbonitrile is sourced from PubChem (CID 155813563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).