(10S)-5-(benzylamino)-8-methyl-4-thia-1,6,8-triazatricyclo[8.3.0.03,7]trideca-3(7),5-diene-2,9-dione

C17H18N4O2S — CID 130359946

IUPAC(10S)-5-(benzylamino)-8-methyl-4-thia-1,6,8-triazatricyclo[8.3.0.03,7]trideca-3(7),5-diene-2,9-dione
SMILESCN1C(=O)[C@@H]2CCCN2C(=O)c2sc(NCc3ccccc3)nc21
InChIInChI=1S/C17H18N4O2S/c1-20-14-13(16(23)21-9-5-8-12(21)15(20)22)24-17(19-14)18-10-11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-10H2,1H3,(H,18,19)/t12-/m0/s1
InChIKeyQHFJIZODQIHKKC-LBPRGKRZSA-N
MW342.42 g/mol
LogP2.34
Rot. Bonds3

About (10S)-5-(benzylamino)-8-methyl-4-thia-1,6,8-triazatricyclo[8.3.0.03,7]trideca-3(7),5-diene-2,9-dione

(10S)-5-(benzylamino)-8-methyl-4-thia-1,6,8-triazatricyclo[8.3.0.03,7]trideca-3(7),5-diene-2,9-dione (PubChem CID 130359946) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is (10S)-5-(benzylamino)-8-methyl-4-thia-1,6,8-triazatricyclo[8.3.0.03,7]trideca-3(7),5-diene-2,9-dione.

Molecular Properties

Compound Name(10S)-5-(benzylamino)-8-methyl-4-thia-1,6,8-triazatricyclo[8.3.0.03,7]trideca-3(7),5-diene-2,9-dione
PubChem CID130359946
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name(10S)-5-(benzylamino)-8-methyl-4-thia-1,6,8-triazatricyclo[8.3.0.03,7]trideca-3(7),5-diene-2,9-dione
SMILESCN1C(=O)[C@@H]2CCCN2C(=O)c2sc(NCc3ccccc3)nc21
InChIInChI=1S/C17H18N4O2S/c1-20-14-13(16(23)21-9-5-8-12(21)15(20)22)24-17(19-14)18-10-11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-10H2,1H3,(H,18,19)/t12-/m0/s1
InChIKeyQHFJIZODQIHKKC-LBPRGKRZSA-N
XLogP2.34
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (10S)-5-(benzylamino)-8-methyl-4-thia-1,6,8-triazatricyclo[8.3.0.03,7]trideca-3(7),5-diene-2,9-dione?
The IUPAC name of (10S)-5-(benzylamino)-8-methyl-4-thia-1,6,8-triazatricyclo[8.3.0.03,7]trideca-3(7),5-diene-2,9-dione (CID 130359946) is (10S)-5-(benzylamino)-8-methyl-4-thia-1,6,8-triazatricyclo[8.3.0.03,7]trideca-3(7),5-diene-2,9-dione.
What is the SMILES notation for (10S)-5-(benzylamino)-8-methyl-4-thia-1,6,8-triazatricyclo[8.3.0.03,7]trideca-3(7),5-diene-2,9-dione?
The canonical SMILES for (10S)-5-(benzylamino)-8-methyl-4-thia-1,6,8-triazatricyclo[8.3.0.03,7]trideca-3(7),5-diene-2,9-dione is CN1C(=O)[C@@H]2CCCN2C(=O)c2sc(NCc3ccccc3)nc21.
What is the InChIKey of (10S)-5-(benzylamino)-8-methyl-4-thia-1,6,8-triazatricyclo[8.3.0.03,7]trideca-3(7),5-diene-2,9-dione?
The InChIKey is QHFJIZODQIHKKC-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H18N4O2S/c1-20-14-13(16(23)21-9-5-8-12(21)15(20)22)24-17(19-14)18-10-11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-10H2,1H3,(H,18,19)/t12-/m0/s1.
What are the key properties of (10S)-5-(benzylamino)-8-methyl-4-thia-1,6,8-triazatricyclo[8.3.0.03,7]trideca-3(7),5-diene-2,9-dione?
(10S)-5-(benzylamino)-8-methyl-4-thia-1,6,8-triazatricyclo[8.3.0.03,7]trideca-3(7),5-diene-2,9-dione has a molecular weight of 342.42 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-5-(benzylamino)-8-methyl-4-thia-1,6,8-triazatricyclo[8.3.0.03,7]trideca-3(7),5-diene-2,9-dione is sourced from PubChem (CID 130359946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).