ethyl 5-(2-imino-8-methoxychromen-3-yl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate

C22H20N4O5S — CID 46899698

IUPACethyl 5-(2-imino-8-methoxychromen-3-yl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate
SMILES[H]/N=c1\oc2c(OC)cccc2cc1-c1nc2sc3c(c2c(=O)[nH]1)CCN(C(=O)OCC)C3
InChIInChI=1S/C22H20N4O5S/c1-3-30-22(28)26-8-7-12-15(10-26)32-21-16(12)20(27)24-19(25-21)13-9-11-5-4-6-14(29-2)17(11)31-18(13)23/h4-6,9,23H,3,7-8,10H2,1-2H3,(H,24,25,27)/b23-18-
InChIKeyFHHLUVBZOBAMAM-NKFKGCMQSA-N
MW452.49 g/mol
LogP3.40
Rot. Bonds3

About ethyl 5-(2-imino-8-methoxychromen-3-yl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate

ethyl 5-(2-imino-8-methoxychromen-3-yl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate (PubChem CID 46899698) has the molecular formula C22H20N4O5S and a molecular weight of 452.49 g/mol. Its IUPAC name is ethyl 5-(2-imino-8-methoxychromen-3-yl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-imino-8-methoxychromen-3-yl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate
PubChem CID46899698
Molecular FormulaC22H20N4O5S
Molecular Weight452.49 g/mol
Exact Mass452.12
IUPAC Nameethyl 5-(2-imino-8-methoxychromen-3-yl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate
SMILES[H]/N=c1\oc2c(OC)cccc2cc1-c1nc2sc3c(c2c(=O)[nH]1)CCN(C(=O)OCC)C3
InChIInChI=1S/C22H20N4O5S/c1-3-30-22(28)26-8-7-12-15(10-26)32-21-16(12)20(27)24-19(25-21)13-9-11-5-4-6-14(29-2)17(11)31-18(13)23/h4-6,9,23H,3,7-8,10H2,1-2H3,(H,24,25,27)/b23-18-
InChIKeyFHHLUVBZOBAMAM-NKFKGCMQSA-N
XLogP3.40
TPSA121.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 5-(2-imino-8-methoxychromen-3-yl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-imino-8-methoxychromen-3-yl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate?
The IUPAC name of ethyl 5-(2-imino-8-methoxychromen-3-yl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate (CID 46899698) is ethyl 5-(2-imino-8-methoxychromen-3-yl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate.
What is the SMILES notation for ethyl 5-(2-imino-8-methoxychromen-3-yl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate?
The canonical SMILES for ethyl 5-(2-imino-8-methoxychromen-3-yl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate is [H]/N=c1\oc2c(OC)cccc2cc1-c1nc2sc3c(c2c(=O)[nH]1)CCN(C(=O)OCC)C3.
What is the InChIKey of ethyl 5-(2-imino-8-methoxychromen-3-yl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate?
The InChIKey is FHHLUVBZOBAMAM-NKFKGCMQSA-N. The full InChI is InChI=1S/C22H20N4O5S/c1-3-30-22(28)26-8-7-12-15(10-26)32-21-16(12)20(27)24-19(25-21)13-9-11-5-4-6-14(29-2)17(11)31-18(13)23/h4-6,9,23H,3,7-8,10H2,1-2H3,(H,24,25,27)/b23-18-.
What are the key properties of ethyl 5-(2-imino-8-methoxychromen-3-yl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate?
ethyl 5-(2-imino-8-methoxychromen-3-yl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate has a molecular weight of 452.49 g/mol, XLogP of 3.40, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-imino-8-methoxychromen-3-yl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate is sourced from PubChem (CID 46899698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).