4-(2-methylthiophen-3-yl)-10-oxa-3,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-amine

C14H11N3OS — CID 18691291

IUPAC4-(2-methylthiophen-3-yl)-10-oxa-3,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-amine
SMILESCc1sccc1-c1nc2c3ccoc3ccn2c1N
InChIInChI=1S/C14H11N3OS/c1-8-9(4-7-19-8)12-13(15)17-5-2-11-10(3-6-18-11)14(17)16-12/h2-7H,15H2,1H3
InChIKeyIEEKDDUDDFRREI-UHFFFAOYSA-N
MW269.33 g/mol
LogP3.70
Rot. Bonds1

About 4-(2-methylthiophen-3-yl)-10-oxa-3,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-amine

4-(2-methylthiophen-3-yl)-10-oxa-3,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-amine (PubChem CID 18691291) has the molecular formula C14H11N3OS and a molecular weight of 269.33 g/mol. Its IUPAC name is 4-(2-methylthiophen-3-yl)-10-oxa-3,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-amine.

Molecular Properties

Compound Name4-(2-methylthiophen-3-yl)-10-oxa-3,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-amine
PubChem CID18691291
Molecular FormulaC14H11N3OS
Molecular Weight269.33 g/mol
Exact Mass269.06
IUPAC Name4-(2-methylthiophen-3-yl)-10-oxa-3,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-amine
SMILESCc1sccc1-c1nc2c3ccoc3ccn2c1N
InChIInChI=1S/C14H11N3OS/c1-8-9(4-7-19-8)12-13(15)17-5-2-11-10(3-6-18-11)14(17)16-12/h2-7H,15H2,1H3
InChIKeyIEEKDDUDDFRREI-UHFFFAOYSA-N
XLogP3.70
TPSA56.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(2-methylthiophen-3-yl)-10-oxa-3,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylthiophen-3-yl)-10-oxa-3,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-amine?
The IUPAC name of 4-(2-methylthiophen-3-yl)-10-oxa-3,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-amine (CID 18691291) is 4-(2-methylthiophen-3-yl)-10-oxa-3,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-amine.
What is the SMILES notation for 4-(2-methylthiophen-3-yl)-10-oxa-3,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-amine?
The canonical SMILES for 4-(2-methylthiophen-3-yl)-10-oxa-3,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-amine is Cc1sccc1-c1nc2c3ccoc3ccn2c1N.
What is the InChIKey of 4-(2-methylthiophen-3-yl)-10-oxa-3,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-amine?
The InChIKey is IEEKDDUDDFRREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3OS/c1-8-9(4-7-19-8)12-13(15)17-5-2-11-10(3-6-18-11)14(17)16-12/h2-7H,15H2,1H3.
What are the key properties of 4-(2-methylthiophen-3-yl)-10-oxa-3,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-amine?
4-(2-methylthiophen-3-yl)-10-oxa-3,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-amine has a molecular weight of 269.33 g/mol, XLogP of 3.70, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylthiophen-3-yl)-10-oxa-3,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-amine is sourced from PubChem (CID 18691291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).