N-(2-methylsulfanylphenyl)-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)propanamide

C19H19N3O2S2 — CID 55482439

IUPACN-(2-methylsulfanylphenyl)-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)propanamide
SMILESCSc1ccccc1NC(=O)CCn1cnc2sc3c(c2c1=O)CCC3
InChIInChI=1S/C19H19N3O2S2/c1-25-15-7-3-2-6-13(15)21-16(23)9-10-22-11-20-18-17(19(22)24)12-5-4-8-14(12)26-18/h2-3,6-7,11H,4-5,8-10H2,1H3,(H,21,23)
InChIKeyIQGYMFDNZUYICN-UHFFFAOYSA-N
MW385.51 g/mol
LogP3.70
Rot. Bonds5

About N-(2-methylsulfanylphenyl)-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)propanamide

N-(2-methylsulfanylphenyl)-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)propanamide (PubChem CID 55482439) has the molecular formula C19H19N3O2S2 and a molecular weight of 385.51 g/mol. Its IUPAC name is N-(2-methylsulfanylphenyl)-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)propanamide.

Molecular Properties

Compound NameN-(2-methylsulfanylphenyl)-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)propanamide
PubChem CID55482439
Molecular FormulaC19H19N3O2S2
Molecular Weight385.51 g/mol
Exact Mass385.09
IUPAC NameN-(2-methylsulfanylphenyl)-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)propanamide
SMILESCSc1ccccc1NC(=O)CCn1cnc2sc3c(c2c1=O)CCC3
InChIInChI=1S/C19H19N3O2S2/c1-25-15-7-3-2-6-13(15)21-16(23)9-10-22-11-20-18-17(19(22)24)12-5-4-8-14(12)26-18/h2-3,6-7,11H,4-5,8-10H2,1H3,(H,21,23)
InChIKeyIQGYMFDNZUYICN-UHFFFAOYSA-N
XLogP3.70
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylsulfanylphenyl)-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)propanamide?
The IUPAC name of N-(2-methylsulfanylphenyl)-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)propanamide (CID 55482439) is N-(2-methylsulfanylphenyl)-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)propanamide.
What is the SMILES notation for N-(2-methylsulfanylphenyl)-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)propanamide?
The canonical SMILES for N-(2-methylsulfanylphenyl)-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)propanamide is CSc1ccccc1NC(=O)CCn1cnc2sc3c(c2c1=O)CCC3.
What is the InChIKey of N-(2-methylsulfanylphenyl)-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)propanamide?
The InChIKey is IQGYMFDNZUYICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2S2/c1-25-15-7-3-2-6-13(15)21-16(23)9-10-22-11-20-18-17(19(22)24)12-5-4-8-14(12)26-18/h2-3,6-7,11H,4-5,8-10H2,1H3,(H,21,23).
What are the key properties of N-(2-methylsulfanylphenyl)-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)propanamide?
N-(2-methylsulfanylphenyl)-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)propanamide has a molecular weight of 385.51 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylsulfanylphenyl)-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)propanamide is sourced from PubChem (CID 55482439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).