12-amino-4-(ethylamino)-8-oxo-10-thiophen-2-yl-13-oxa-3-thia-5,7-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-11-carbonitrile

C16H13N5O2S2 — CID 5018143

IUPAC12-amino-4-(ethylamino)-8-oxo-10-thiophen-2-yl-13-oxa-3-thia-5,7-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-11-carbonitrile
SMILESCCNc1nc2[nH]c(=O)c3c(c2s1)OC(N)=C(C#N)C3c1cccs1
InChIInChI=1S/C16H13N5O2S2/c1-2-19-16-21-14-12(25-16)11-10(15(22)20-14)9(8-4-3-5-24-8)7(6-17)13(18)23-11/h3-5,9H,2,18H2,1H3,(H2,19,20,21,22)
InChIKeyXZDGYXFIILKSEW-UHFFFAOYSA-N
MW371.45 g/mol
LogP2.70
Rot. Bonds3

About 12-amino-4-(ethylamino)-8-oxo-10-thiophen-2-yl-13-oxa-3-thia-5,7-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-11-carbonitrile

12-amino-4-(ethylamino)-8-oxo-10-thiophen-2-yl-13-oxa-3-thia-5,7-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-11-carbonitrile (PubChem CID 5018143) has the molecular formula C16H13N5O2S2 and a molecular weight of 371.45 g/mol. Its IUPAC name is 12-amino-4-(ethylamino)-8-oxo-10-thiophen-2-yl-13-oxa-3-thia-5,7-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-11-carbonitrile.

Molecular Properties

Compound Name12-amino-4-(ethylamino)-8-oxo-10-thiophen-2-yl-13-oxa-3-thia-5,7-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-11-carbonitrile
PubChem CID5018143
Molecular FormulaC16H13N5O2S2
Molecular Weight371.45 g/mol
Exact Mass371.05
IUPAC Name12-amino-4-(ethylamino)-8-oxo-10-thiophen-2-yl-13-oxa-3-thia-5,7-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-11-carbonitrile
SMILESCCNc1nc2[nH]c(=O)c3c(c2s1)OC(N)=C(C#N)C3c1cccs1
InChIInChI=1S/C16H13N5O2S2/c1-2-19-16-21-14-12(25-16)11-10(15(22)20-14)9(8-4-3-5-24-8)7(6-17)13(18)23-11/h3-5,9H,2,18H2,1H3,(H2,19,20,21,22)
InChIKeyXZDGYXFIILKSEW-UHFFFAOYSA-N
XLogP2.70
TPSA116.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.45
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 12-amino-4-(ethylamino)-8-oxo-10-thiophen-2-yl-13-oxa-3-thia-5,7-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-11-carbonitrile 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 12-amino-4-(ethylamino)-8-oxo-10-thiophen-2-yl-13-oxa-3-thia-5,7-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-11-carbonitrile?
The IUPAC name of 12-amino-4-(ethylamino)-8-oxo-10-thiophen-2-yl-13-oxa-3-thia-5,7-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-11-carbonitrile (CID 5018143) is 12-amino-4-(ethylamino)-8-oxo-10-thiophen-2-yl-13-oxa-3-thia-5,7-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-11-carbonitrile.
What is the SMILES notation for 12-amino-4-(ethylamino)-8-oxo-10-thiophen-2-yl-13-oxa-3-thia-5,7-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-11-carbonitrile?
The canonical SMILES for 12-amino-4-(ethylamino)-8-oxo-10-thiophen-2-yl-13-oxa-3-thia-5,7-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-11-carbonitrile is CCNc1nc2[nH]c(=O)c3c(c2s1)OC(N)=C(C#N)C3c1cccs1.
What is the InChIKey of 12-amino-4-(ethylamino)-8-oxo-10-thiophen-2-yl-13-oxa-3-thia-5,7-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-11-carbonitrile?
The InChIKey is XZDGYXFIILKSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O2S2/c1-2-19-16-21-14-12(25-16)11-10(15(22)20-14)9(8-4-3-5-24-8)7(6-17)13(18)23-11/h3-5,9H,2,18H2,1H3,(H2,19,20,21,22).
What are the key properties of 12-amino-4-(ethylamino)-8-oxo-10-thiophen-2-yl-13-oxa-3-thia-5,7-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-11-carbonitrile?
12-amino-4-(ethylamino)-8-oxo-10-thiophen-2-yl-13-oxa-3-thia-5,7-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-11-carbonitrile has a molecular weight of 371.45 g/mol, XLogP of 2.70, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12-amino-4-(ethylamino)-8-oxo-10-thiophen-2-yl-13-oxa-3-thia-5,7-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-11-carbonitrile is sourced from PubChem (CID 5018143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).