2,4-dichloro-6-[8-(dimethylamino)-2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-4-yl]phenol

C19H16Cl2N2O3S — CID 126842705

IUPAC2,4-dichloro-6-[8-(dimethylamino)-2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-4-yl]phenol
SMILESCN(C)c1ccc2c3c(cccc13)S(=O)(=O)NC2c1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C19H16Cl2N2O3S/c1-23(2)15-7-6-12-17-11(15)4-3-5-16(17)27(25,26)22-18(12)13-8-10(20)9-14(21)19(13)24/h3-9,18,22,24H,1-2H3
InChIKeyUCCHQPAEZRYIGV-UHFFFAOYSA-N
MW423.32 g/mol
LogP4.30
Rot. Bonds2

About 2,4-dichloro-6-[8-(dimethylamino)-2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-4-yl]phenol

2,4-dichloro-6-[8-(dimethylamino)-2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-4-yl]phenol (PubChem CID 126842705) has the molecular formula C19H16Cl2N2O3S and a molecular weight of 423.32 g/mol. Its IUPAC name is 2,4-dichloro-6-[8-(dimethylamino)-2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-4-yl]phenol.

Molecular Properties

Compound Name2,4-dichloro-6-[8-(dimethylamino)-2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-4-yl]phenol
PubChem CID126842705
Molecular FormulaC19H16Cl2N2O3S
Molecular Weight423.32 g/mol
Exact Mass422.03
IUPAC Name2,4-dichloro-6-[8-(dimethylamino)-2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-4-yl]phenol
SMILESCN(C)c1ccc2c3c(cccc13)S(=O)(=O)NC2c1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C19H16Cl2N2O3S/c1-23(2)15-7-6-12-17-11(15)4-3-5-16(17)27(25,26)22-18(12)13-8-10(20)9-14(21)19(13)24/h3-9,18,22,24H,1-2H3
InChIKeyUCCHQPAEZRYIGV-UHFFFAOYSA-N
XLogP4.30
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.32
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 2,4-dichloro-6-[8-(dimethylamino)-2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-4-yl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-6-[8-(dimethylamino)-2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-4-yl]phenol?
The IUPAC name of 2,4-dichloro-6-[8-(dimethylamino)-2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-4-yl]phenol (CID 126842705) is 2,4-dichloro-6-[8-(dimethylamino)-2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-4-yl]phenol.
What is the SMILES notation for 2,4-dichloro-6-[8-(dimethylamino)-2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-4-yl]phenol?
The canonical SMILES for 2,4-dichloro-6-[8-(dimethylamino)-2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-4-yl]phenol is CN(C)c1ccc2c3c(cccc13)S(=O)(=O)NC2c1cc(Cl)cc(Cl)c1O.
What is the InChIKey of 2,4-dichloro-6-[8-(dimethylamino)-2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-4-yl]phenol?
The InChIKey is UCCHQPAEZRYIGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N2O3S/c1-23(2)15-7-6-12-17-11(15)4-3-5-16(17)27(25,26)22-18(12)13-8-10(20)9-14(21)19(13)24/h3-9,18,22,24H,1-2H3.
What are the key properties of 2,4-dichloro-6-[8-(dimethylamino)-2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-4-yl]phenol?
2,4-dichloro-6-[8-(dimethylamino)-2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-4-yl]phenol has a molecular weight of 423.32 g/mol, XLogP of 4.30, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-6-[8-(dimethylamino)-2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-4-yl]phenol is sourced from PubChem (CID 126842705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).