3-(ethylamino)-N-(2-methoxyethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxamide

C15H21N5O2S — CID 91906089

IUPAC3-(ethylamino)-N-(2-methoxyethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxamide
SMILESCCNc1ncnc2sc3c(c12)CCN(C(=O)NCCOC)C3
InChIInChI=1S/C15H21N5O2S/c1-3-16-13-12-10-4-6-20(15(21)17-5-7-22-2)8-11(10)23-14(12)19-9-18-13/h9H,3-8H2,1-2H3,(H,17,21)(H,16,18,19)
InChIKeyGKXDOIGKWOHCRO-UHFFFAOYSA-N
MW335.43 g/mol
LogP1.84
Rot. Bonds5

About 3-(ethylamino)-N-(2-methoxyethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxamide

3-(ethylamino)-N-(2-methoxyethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxamide (PubChem CID 91906089) has the molecular formula C15H21N5O2S and a molecular weight of 335.43 g/mol. Its IUPAC name is 3-(ethylamino)-N-(2-methoxyethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxamide.

Molecular Properties

Compound Name3-(ethylamino)-N-(2-methoxyethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxamide
PubChem CID91906089
Molecular FormulaC15H21N5O2S
Molecular Weight335.43 g/mol
Exact Mass335.14
IUPAC Name3-(ethylamino)-N-(2-methoxyethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxamide
SMILESCCNc1ncnc2sc3c(c12)CCN(C(=O)NCCOC)C3
InChIInChI=1S/C15H21N5O2S/c1-3-16-13-12-10-4-6-20(15(21)17-5-7-22-2)8-11(10)23-14(12)19-9-18-13/h9H,3-8H2,1-2H3,(H,17,21)(H,16,18,19)
InChIKeyGKXDOIGKWOHCRO-UHFFFAOYSA-N
XLogP1.84
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(ethylamino)-N-(2-methoxyethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxamide?
The IUPAC name of 3-(ethylamino)-N-(2-methoxyethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxamide (CID 91906089) is 3-(ethylamino)-N-(2-methoxyethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxamide.
What is the SMILES notation for 3-(ethylamino)-N-(2-methoxyethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxamide?
The canonical SMILES for 3-(ethylamino)-N-(2-methoxyethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxamide is CCNc1ncnc2sc3c(c12)CCN(C(=O)NCCOC)C3.
What is the InChIKey of 3-(ethylamino)-N-(2-methoxyethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxamide?
The InChIKey is GKXDOIGKWOHCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O2S/c1-3-16-13-12-10-4-6-20(15(21)17-5-7-22-2)8-11(10)23-14(12)19-9-18-13/h9H,3-8H2,1-2H3,(H,17,21)(H,16,18,19).
What are the key properties of 3-(ethylamino)-N-(2-methoxyethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxamide?
3-(ethylamino)-N-(2-methoxyethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxamide has a molecular weight of 335.43 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylamino)-N-(2-methoxyethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxamide is sourced from PubChem (CID 91906089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).