4-amino-12,12-dimethyl-5-thiophen-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

C15H15N3O2S2 — CID 663368

IUPAC4-amino-12,12-dimethyl-5-thiophen-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCC1(C)Cc2c(sc3nc(-c4cccs4)n(N)c(=O)c23)CO1
InChIInChI=1S/C15H15N3O2S2/c1-15(2)6-8-10(7-20-15)22-13-11(8)14(19)18(16)12(17-13)9-4-3-5-21-9/h3-5H,6-7,16H2,1-2H3
InChIKeyVJKSSQPNFAJWFE-UHFFFAOYSA-N
MW333.44 g/mol
LogP2.75
Rot. Bonds1

About 4-amino-12,12-dimethyl-5-thiophen-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

4-amino-12,12-dimethyl-5-thiophen-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 663368) has the molecular formula C15H15N3O2S2 and a molecular weight of 333.44 g/mol. Its IUPAC name is 4-amino-12,12-dimethyl-5-thiophen-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name4-amino-12,12-dimethyl-5-thiophen-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
PubChem CID663368
Molecular FormulaC15H15N3O2S2
Molecular Weight333.44 g/mol
Exact Mass333.06
IUPAC Name4-amino-12,12-dimethyl-5-thiophen-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCC1(C)Cc2c(sc3nc(-c4cccs4)n(N)c(=O)c23)CO1
InChIInChI=1S/C15H15N3O2S2/c1-15(2)6-8-10(7-20-15)22-13-11(8)14(19)18(16)12(17-13)9-4-3-5-21-9/h3-5H,6-7,16H2,1-2H3
InChIKeyVJKSSQPNFAJWFE-UHFFFAOYSA-N
XLogP2.75
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-amino-12,12-dimethyl-5-thiophen-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-amino-12,12-dimethyl-5-thiophen-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The IUPAC name of 4-amino-12,12-dimethyl-5-thiophen-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 663368) is 4-amino-12,12-dimethyl-5-thiophen-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.
What is the SMILES notation for 4-amino-12,12-dimethyl-5-thiophen-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The canonical SMILES for 4-amino-12,12-dimethyl-5-thiophen-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is CC1(C)Cc2c(sc3nc(-c4cccs4)n(N)c(=O)c23)CO1.
What is the InChIKey of 4-amino-12,12-dimethyl-5-thiophen-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The InChIKey is VJKSSQPNFAJWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2S2/c1-15(2)6-8-10(7-20-15)22-13-11(8)14(19)18(16)12(17-13)9-4-3-5-21-9/h3-5H,6-7,16H2,1-2H3.
What are the key properties of 4-amino-12,12-dimethyl-5-thiophen-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
4-amino-12,12-dimethyl-5-thiophen-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one has a molecular weight of 333.44 g/mol, XLogP of 2.75, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-12,12-dimethyl-5-thiophen-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 663368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).