2-[[4-(4-methoxyphenyl)-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetamide

C19H20N4O3S2 — CID 659205

IUPAC2-[[4-(4-methoxyphenyl)-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetamide
SMILESCOc1ccc(-n2c(SCC(N)=O)nc3sc4c(c3c2=O)CCN(C)C4)cc1
InChIInChI=1S/C19H20N4O3S2/c1-22-8-7-13-14(9-22)28-17-16(13)18(25)23(19(21-17)27-10-15(20)24)11-3-5-12(26-2)6-4-11/h3-6H,7-10H2,1-2H3,(H2,20,24)
InChIKeyYZVYYZUEYZGQOE-UHFFFAOYSA-N
MW416.53 g/mol
LogP2.02
Rot. Bonds5

About 2-[[4-(4-methoxyphenyl)-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetamide

2-[[4-(4-methoxyphenyl)-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetamide (PubChem CID 659205) has the molecular formula C19H20N4O3S2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 2-[[4-(4-methoxyphenyl)-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[4-(4-methoxyphenyl)-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetamide
PubChem CID659205
Molecular FormulaC19H20N4O3S2
Molecular Weight416.53 g/mol
Exact Mass416.10
IUPAC Name2-[[4-(4-methoxyphenyl)-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetamide
SMILESCOc1ccc(-n2c(SCC(N)=O)nc3sc4c(c3c2=O)CCN(C)C4)cc1
InChIInChI=1S/C19H20N4O3S2/c1-22-8-7-13-14(9-22)28-17-16(13)18(25)23(19(21-17)27-10-15(20)24)11-3-5-12(26-2)6-4-11/h3-6H,7-10H2,1-2H3,(H2,20,24)
InChIKeyYZVYYZUEYZGQOE-UHFFFAOYSA-N
XLogP2.02
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[4-(4-methoxyphenyl)-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methoxyphenyl)-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[4-(4-methoxyphenyl)-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetamide (CID 659205) is 2-[[4-(4-methoxyphenyl)-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[4-(4-methoxyphenyl)-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[4-(4-methoxyphenyl)-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetamide is COc1ccc(-n2c(SCC(N)=O)nc3sc4c(c3c2=O)CCN(C)C4)cc1.
What is the InChIKey of 2-[[4-(4-methoxyphenyl)-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetamide?
The InChIKey is YZVYYZUEYZGQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S2/c1-22-8-7-13-14(9-22)28-17-16(13)18(25)23(19(21-17)27-10-15(20)24)11-3-5-12(26-2)6-4-11/h3-6H,7-10H2,1-2H3,(H2,20,24).
What are the key properties of 2-[[4-(4-methoxyphenyl)-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetamide?
2-[[4-(4-methoxyphenyl)-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetamide has a molecular weight of 416.53 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methoxyphenyl)-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetamide is sourced from PubChem (CID 659205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).