8-benzyl-5-methyl-7-oxo-12-phenyl-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene-4-carboxamide

C22H17N5O2S — CID 71485591

IUPAC8-benzyl-5-methyl-7-oxo-12-phenyl-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene-4-carboxamide
SMILESCc1c(C(N)=O)sc2c1c(=O)n(Cc1ccccc1)c1nnc(-c3ccccc3)n21
InChIInChI=1S/C22H17N5O2S/c1-13-16-20(29)26(12-14-8-4-2-5-9-14)22-25-24-19(15-10-6-3-7-11-15)27(22)21(16)30-17(13)18(23)28/h2-11H,12H2,1H3,(H2,23,28)
InChIKeyWDEQCFGQGQUAKD-UHFFFAOYSA-N
MW415.48 g/mol
LogP3.23
Rot. Bonds4

About 8-benzyl-5-methyl-7-oxo-12-phenyl-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene-4-carboxamide

8-benzyl-5-methyl-7-oxo-12-phenyl-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene-4-carboxamide (PubChem CID 71485591) has the molecular formula C22H17N5O2S and a molecular weight of 415.48 g/mol. Its IUPAC name is 8-benzyl-5-methyl-7-oxo-12-phenyl-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene-4-carboxamide.

Molecular Properties

Compound Name8-benzyl-5-methyl-7-oxo-12-phenyl-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene-4-carboxamide
PubChem CID71485591
Molecular FormulaC22H17N5O2S
Molecular Weight415.48 g/mol
Exact Mass415.11
IUPAC Name8-benzyl-5-methyl-7-oxo-12-phenyl-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene-4-carboxamide
SMILESCc1c(C(N)=O)sc2c1c(=O)n(Cc1ccccc1)c1nnc(-c3ccccc3)n21
InChIInChI=1S/C22H17N5O2S/c1-13-16-20(29)26(12-14-8-4-2-5-9-14)22-25-24-19(15-10-6-3-7-11-15)27(22)21(16)30-17(13)18(23)28/h2-11H,12H2,1H3,(H2,23,28)
InChIKeyWDEQCFGQGQUAKD-UHFFFAOYSA-N
XLogP3.23
TPSA95.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-benzyl-5-methyl-7-oxo-12-phenyl-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene-4-carboxamide?
The IUPAC name of 8-benzyl-5-methyl-7-oxo-12-phenyl-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene-4-carboxamide (CID 71485591) is 8-benzyl-5-methyl-7-oxo-12-phenyl-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene-4-carboxamide.
What is the SMILES notation for 8-benzyl-5-methyl-7-oxo-12-phenyl-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene-4-carboxamide?
The canonical SMILES for 8-benzyl-5-methyl-7-oxo-12-phenyl-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene-4-carboxamide is Cc1c(C(N)=O)sc2c1c(=O)n(Cc1ccccc1)c1nnc(-c3ccccc3)n21.
What is the InChIKey of 8-benzyl-5-methyl-7-oxo-12-phenyl-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene-4-carboxamide?
The InChIKey is WDEQCFGQGQUAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O2S/c1-13-16-20(29)26(12-14-8-4-2-5-9-14)22-25-24-19(15-10-6-3-7-11-15)27(22)21(16)30-17(13)18(23)28/h2-11H,12H2,1H3,(H2,23,28).
What are the key properties of 8-benzyl-5-methyl-7-oxo-12-phenyl-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene-4-carboxamide?
8-benzyl-5-methyl-7-oxo-12-phenyl-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene-4-carboxamide has a molecular weight of 415.48 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzyl-5-methyl-7-oxo-12-phenyl-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene-4-carboxamide is sourced from PubChem (CID 71485591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).