N-(2,4-dimethoxyphenyl)-2-[11-(dimethylamino)-5-oxo-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]acetamide

C18H19N7O4S — CID 53331425

IUPACN-(2,4-dimethoxyphenyl)-2-[11-(dimethylamino)-5-oxo-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]acetamide
SMILESCOc1ccc(NC(=O)Cn2nc3c4sc(N(C)C)nc4ncn3c2=O)c(OC)c1
InChIInChI=1S/C18H19N7O4S/c1-23(2)17-21-15-14(30-17)16-22-25(18(27)24(16)9-19-15)8-13(26)20-11-6-5-10(28-3)7-12(11)29-4/h5-7,9H,8H2,1-4H3,(H,20,26)
InChIKeyPLCBEBRKHBXRGR-UHFFFAOYSA-N
MW429.46 g/mol
LogP1.22
Rot. Bonds6

About N-(2,4-dimethoxyphenyl)-2-[11-(dimethylamino)-5-oxo-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]acetamide

N-(2,4-dimethoxyphenyl)-2-[11-(dimethylamino)-5-oxo-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]acetamide (PubChem CID 53331425) has the molecular formula C18H19N7O4S and a molecular weight of 429.46 g/mol. Its IUPAC name is N-(2,4-dimethoxyphenyl)-2-[11-(dimethylamino)-5-oxo-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]acetamide.

Molecular Properties

Compound NameN-(2,4-dimethoxyphenyl)-2-[11-(dimethylamino)-5-oxo-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]acetamide
PubChem CID53331425
Molecular FormulaC18H19N7O4S
Molecular Weight429.46 g/mol
Exact Mass429.12
IUPAC NameN-(2,4-dimethoxyphenyl)-2-[11-(dimethylamino)-5-oxo-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]acetamide
SMILESCOc1ccc(NC(=O)Cn2nc3c4sc(N(C)C)nc4ncn3c2=O)c(OC)c1
InChIInChI=1S/C18H19N7O4S/c1-23(2)17-21-15-14(30-17)16-22-25(18(27)24(16)9-19-15)8-13(26)20-11-6-5-10(28-3)7-12(11)29-4/h5-7,9H,8H2,1-4H3,(H,20,26)
InChIKeyPLCBEBRKHBXRGR-UHFFFAOYSA-N
XLogP1.22
TPSA115.88 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.46
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze N-(2,4-dimethoxyphenyl)-2-[11-(dimethylamino)-5-oxo-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]acetamide with MolForge

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Related Compounds

N-(3-bromophenyl)-2-[11-(dimethylamino)-5-oxo-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]acetamide
CID 50845137
N-(2,3-dihydro-1H-inden-5-yl)-2-[11-(dimethylamino)-5-oxo-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]acetamide
CID 50845197
N-(2,4-dimethoxyphenyl)-2-(7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)acetamide
CID 53020224
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(5-oxo-11-pyrrolidin-1-yl-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl)acetamide
CID 50845020
2-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-N-(4-methoxyphenyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 53128338
N-[2-(cyclohexen-1-yl)ethyl]-2-[11-(dimethylamino)-5-oxo-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]acetamide
CID 50845136
N-(2-methoxyphenyl)-2-(5-oxo-12-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl)acetamide
CID 50826341
N-(2,4-dimethoxyphenyl)-2-[8-(4-fluorophenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide
CID 95919544
N-(4-methoxyphenyl)-2-(5-oxo-12-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl)acetamide
CID 53010708
2-(8-chloro-3-oxo-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)-N-(2,5-dimethoxyphenyl)acetamide
CID 53020196
N-(2,4-dimethylphenyl)-2-(5-oxo-11-piperidin-1-yl-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl)acetamide
CID 50844971
N-(2,5-dimethoxyphenyl)-2-(5-oxo-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-4-yl)acetamide
CID 45498923

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethoxyphenyl)-2-[11-(dimethylamino)-5-oxo-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]acetamide?
The IUPAC name of N-(2,4-dimethoxyphenyl)-2-[11-(dimethylamino)-5-oxo-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]acetamide (CID 53331425) is N-(2,4-dimethoxyphenyl)-2-[11-(dimethylamino)-5-oxo-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]acetamide.
What is the SMILES notation for N-(2,4-dimethoxyphenyl)-2-[11-(dimethylamino)-5-oxo-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]acetamide?
The canonical SMILES for N-(2,4-dimethoxyphenyl)-2-[11-(dimethylamino)-5-oxo-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]acetamide is COc1ccc(NC(=O)Cn2nc3c4sc(N(C)C)nc4ncn3c2=O)c(OC)c1.
What is the InChIKey of N-(2,4-dimethoxyphenyl)-2-[11-(dimethylamino)-5-oxo-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]acetamide?
The InChIKey is PLCBEBRKHBXRGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N7O4S/c1-23(2)17-21-15-14(30-17)16-22-25(18(27)24(16)9-19-15)8-13(26)20-11-6-5-10(28-3)7-12(11)29-4/h5-7,9H,8H2,1-4H3,(H,20,26).
What are the key properties of N-(2,4-dimethoxyphenyl)-2-[11-(dimethylamino)-5-oxo-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]acetamide?
N-(2,4-dimethoxyphenyl)-2-[11-(dimethylamino)-5-oxo-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]acetamide has a molecular weight of 429.46 g/mol, XLogP of 1.22, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethoxyphenyl)-2-[11-(dimethylamino)-5-oxo-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]acetamide is sourced from PubChem (CID 53331425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).