N-(2-methylsulfanylphenyl)-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide

C18H13N3O2S2 — CID 1249697

IUPACN-(2-methylsulfanylphenyl)-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
SMILESCSc1ccccc1NC(=O)c1cc2c(=O)n3ccccc3nc2s1
InChIInChI=1S/C18H13N3O2S2/c1-24-13-7-3-2-6-12(13)19-16(22)14-10-11-17(25-14)20-15-8-4-5-9-21(15)18(11)23/h2-10H,1H3,(H,19,22)
InChIKeyYTXHDQHTRLAAON-UHFFFAOYSA-N
MW367.46 g/mol
LogP3.88
Rot. Bonds3

About N-(2-methylsulfanylphenyl)-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide

N-(2-methylsulfanylphenyl)-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide (PubChem CID 1249697) has the molecular formula C18H13N3O2S2 and a molecular weight of 367.46 g/mol. Its IUPAC name is N-(2-methylsulfanylphenyl)-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide.

Molecular Properties

Compound NameN-(2-methylsulfanylphenyl)-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
PubChem CID1249697
Molecular FormulaC18H13N3O2S2
Molecular Weight367.46 g/mol
Exact Mass367.04
IUPAC NameN-(2-methylsulfanylphenyl)-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
SMILESCSc1ccccc1NC(=O)c1cc2c(=O)n3ccccc3nc2s1
InChIInChI=1S/C18H13N3O2S2/c1-24-13-7-3-2-6-12(13)19-16(22)14-10-11-17(25-14)20-15-8-4-5-9-21(15)18(11)23/h2-10H,1H3,(H,19,22)
InChIKeyYTXHDQHTRLAAON-UHFFFAOYSA-N
XLogP3.88
TPSA63.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.46
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(2-methylsulfanylphenyl)-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylsulfanylphenyl)-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?
The IUPAC name of N-(2-methylsulfanylphenyl)-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide (CID 1249697) is N-(2-methylsulfanylphenyl)-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide.
What is the SMILES notation for N-(2-methylsulfanylphenyl)-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?
The canonical SMILES for N-(2-methylsulfanylphenyl)-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide is CSc1ccccc1NC(=O)c1cc2c(=O)n3ccccc3nc2s1.
What is the InChIKey of N-(2-methylsulfanylphenyl)-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?
The InChIKey is YTXHDQHTRLAAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O2S2/c1-24-13-7-3-2-6-12(13)19-16(22)14-10-11-17(25-14)20-15-8-4-5-9-21(15)18(11)23/h2-10H,1H3,(H,19,22).
What are the key properties of N-(2-methylsulfanylphenyl)-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?
N-(2-methylsulfanylphenyl)-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide has a molecular weight of 367.46 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylsulfanylphenyl)-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide is sourced from PubChem (CID 1249697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).