4-(4-chlorophenyl)-5-(2-methoxyethylamino)-11-methyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

C19H22ClN4O2S+ — CID 2035969

IUPAC4-(4-chlorophenyl)-5-(2-methoxyethylamino)-11-methyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCOCCNc1nc2sc3c(c2c(=O)n1-c1ccc(Cl)cc1)CC[NH+](C)C3
InChIInChI=1S/C19H21ClN4O2S/c1-23-9-7-14-15(11-23)27-17-16(14)18(25)24(13-5-3-12(20)4-6-13)19(22-17)21-8-10-26-2/h3-6H,7-11H2,1-2H3,(H,21,22)/p+1
InChIKeyQSWYJJORKVXKER-UHFFFAOYSA-O
MW405.93 g/mol
LogP1.73
Rot. Bonds5

About 4-(4-chlorophenyl)-5-(2-methoxyethylamino)-11-methyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

4-(4-chlorophenyl)-5-(2-methoxyethylamino)-11-methyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 2035969) has the molecular formula C19H22ClN4O2S+ and a molecular weight of 405.93 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-5-(2-methoxyethylamino)-11-methyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name4-(4-chlorophenyl)-5-(2-methoxyethylamino)-11-methyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
PubChem CID2035969
Molecular FormulaC19H22ClN4O2S+
Molecular Weight405.93 g/mol
Exact Mass405.11
IUPAC Name4-(4-chlorophenyl)-5-(2-methoxyethylamino)-11-methyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCOCCNc1nc2sc3c(c2c(=O)n1-c1ccc(Cl)cc1)CC[NH+](C)C3
InChIInChI=1S/C19H21ClN4O2S/c1-23-9-7-14-15(11-23)27-17-16(14)18(25)24(13-5-3-12(20)4-6-13)19(22-17)21-8-10-26-2/h3-6H,7-11H2,1-2H3,(H,21,22)/p+1
InChIKeyQSWYJJORKVXKER-UHFFFAOYSA-O
XLogP1.73
TPSA60.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.93
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-(4-chlorophenyl)-5-(2-methoxyethylamino)-11-methyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one with MolForge

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Related Compounds

5-[[(2S)-butan-2-yl]amino]-4-(3-chlorophenyl)-11-methyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 2025793
4-(4-methoxyphenyl)-11-methyl-5-propan-2-ylsulfanyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 2024550
5-hydrazinyl-11-methyl-4-(2-methylphenyl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 4294747
5-[(3,4-dichlorophenyl)methylsulfanyl]-11-methyl-4-phenyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 2269842
5-(2-hydroxyethylamino)-4-phenyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 2027755
methyl 2-[[11-(4-chlorophenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetate
CID 1051749
5-(butylamino)-4-(3-chlorophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 2012002
11-(4-chlorophenyl)-10-methylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 41032596
2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-propan-2-ylacetamide
CID 4813831
2-[3-(4-chlorophenyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]-N-(3-methoxypropyl)acetamide
CID 15999937
propan-2-yl 2-[[11-(4-chlorophenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetate
CID 1051774
5-[bis(2-hydroxypropyl)amino]-4-(4-chlorophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 5038699

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-5-(2-methoxyethylamino)-11-methyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The IUPAC name of 4-(4-chlorophenyl)-5-(2-methoxyethylamino)-11-methyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 2035969) is 4-(4-chlorophenyl)-5-(2-methoxyethylamino)-11-methyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.
What is the SMILES notation for 4-(4-chlorophenyl)-5-(2-methoxyethylamino)-11-methyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The canonical SMILES for 4-(4-chlorophenyl)-5-(2-methoxyethylamino)-11-methyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is COCCNc1nc2sc3c(c2c(=O)n1-c1ccc(Cl)cc1)CC[NH+](C)C3.
What is the InChIKey of 4-(4-chlorophenyl)-5-(2-methoxyethylamino)-11-methyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The InChIKey is QSWYJJORKVXKER-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H21ClN4O2S/c1-23-9-7-14-15(11-23)27-17-16(14)18(25)24(13-5-3-12(20)4-6-13)19(22-17)21-8-10-26-2/h3-6H,7-11H2,1-2H3,(H,21,22)/p+1.
What are the key properties of 4-(4-chlorophenyl)-5-(2-methoxyethylamino)-11-methyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
4-(4-chlorophenyl)-5-(2-methoxyethylamino)-11-methyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one has a molecular weight of 405.93 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-5-(2-methoxyethylamino)-11-methyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 2035969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).