N-(4-methylsulfanylphenyl)-8-oxo-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide

C17H17N5O2S — CID 53183837

IUPACN-(4-methylsulfanylphenyl)-8-oxo-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide
SMILESCSc1ccc(NC(=O)N2CCc3c(nc4cc[nH]n4c3=O)C2)cc1
InChIInChI=1S/C17H17N5O2S/c1-25-12-4-2-11(3-5-12)19-17(24)21-9-7-13-14(10-21)20-15-6-8-18-22(15)16(13)23/h2-6,8,18H,7,9-10H2,1H3,(H,19,24)
InChIKeyKBGCSDBBLVRYNG-UHFFFAOYSA-N
MW355.42 g/mol
LogP2.33
Rot. Bonds2

About N-(4-methylsulfanylphenyl)-8-oxo-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide

N-(4-methylsulfanylphenyl)-8-oxo-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide (PubChem CID 53183837) has the molecular formula C17H17N5O2S and a molecular weight of 355.42 g/mol. Its IUPAC name is N-(4-methylsulfanylphenyl)-8-oxo-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide.

Molecular Properties

Compound NameN-(4-methylsulfanylphenyl)-8-oxo-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide
PubChem CID53183837
Molecular FormulaC17H17N5O2S
Molecular Weight355.42 g/mol
Exact Mass355.11
IUPAC NameN-(4-methylsulfanylphenyl)-8-oxo-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide
SMILESCSc1ccc(NC(=O)N2CCc3c(nc4cc[nH]n4c3=O)C2)cc1
InChIInChI=1S/C17H17N5O2S/c1-25-12-4-2-11(3-5-12)19-17(24)21-9-7-13-14(10-21)20-15-6-8-18-22(15)16(13)23/h2-6,8,18H,7,9-10H2,1H3,(H,19,24)
InChIKeyKBGCSDBBLVRYNG-UHFFFAOYSA-N
XLogP2.33
TPSA82.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-methylsulfanylphenyl)-8-oxo-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide?
The IUPAC name of N-(4-methylsulfanylphenyl)-8-oxo-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide (CID 53183837) is N-(4-methylsulfanylphenyl)-8-oxo-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide.
What is the SMILES notation for N-(4-methylsulfanylphenyl)-8-oxo-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide?
The canonical SMILES for N-(4-methylsulfanylphenyl)-8-oxo-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide is CSc1ccc(NC(=O)N2CCc3c(nc4cc[nH]n4c3=O)C2)cc1.
What is the InChIKey of N-(4-methylsulfanylphenyl)-8-oxo-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide?
The InChIKey is KBGCSDBBLVRYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2S/c1-25-12-4-2-11(3-5-12)19-17(24)21-9-7-13-14(10-21)20-15-6-8-18-22(15)16(13)23/h2-6,8,18H,7,9-10H2,1H3,(H,19,24).
What are the key properties of N-(4-methylsulfanylphenyl)-8-oxo-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide?
N-(4-methylsulfanylphenyl)-8-oxo-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide has a molecular weight of 355.42 g/mol, XLogP of 2.33, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylsulfanylphenyl)-8-oxo-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide is sourced from PubChem (CID 53183837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).