ethyl 3-[(3-chloro-4-methoxyphenyl)methylamino]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-5-carboxylate

C21H23ClN4O3S — CID 15512592

IUPACethyl 3-[(3-chloro-4-methoxyphenyl)methylamino]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-5-carboxylate
SMILESCCOC(=O)c1nc(NCc2ccc(OC)c(Cl)c2)c2c3c(sc2n1)CN(C)CC3
InChIInChI=1S/C21H23ClN4O3S/c1-4-29-21(27)19-24-18(23-10-12-5-6-15(28-3)14(22)9-12)17-13-7-8-26(2)11-16(13)30-20(17)25-19/h5-6,9H,4,7-8,10-11H2,1-3H3,(H,23,24,25)
InChIKeyNTZVARMTBDWJNB-UHFFFAOYSA-N
MW446.96 g/mol
LogP4.13
Rot. Bonds6

About ethyl 3-[(3-chloro-4-methoxyphenyl)methylamino]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-5-carboxylate

ethyl 3-[(3-chloro-4-methoxyphenyl)methylamino]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-5-carboxylate (PubChem CID 15512592) has the molecular formula C21H23ClN4O3S and a molecular weight of 446.96 g/mol. Its IUPAC name is ethyl 3-[(3-chloro-4-methoxyphenyl)methylamino]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(3-chloro-4-methoxyphenyl)methylamino]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-5-carboxylate
PubChem CID15512592
Molecular FormulaC21H23ClN4O3S
Molecular Weight446.96 g/mol
Exact Mass446.12
IUPAC Nameethyl 3-[(3-chloro-4-methoxyphenyl)methylamino]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-5-carboxylate
SMILESCCOC(=O)c1nc(NCc2ccc(OC)c(Cl)c2)c2c3c(sc2n1)CN(C)CC3
InChIInChI=1S/C21H23ClN4O3S/c1-4-29-21(27)19-24-18(23-10-12-5-6-15(28-3)14(22)9-12)17-13-7-8-26(2)11-16(13)30-20(17)25-19/h5-6,9H,4,7-8,10-11H2,1-3H3,(H,23,24,25)
InChIKeyNTZVARMTBDWJNB-UHFFFAOYSA-N
XLogP4.13
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.96
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 3-[(3-chloro-4-methoxyphenyl)methylamino]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3-chloro-4-methoxyphenyl)methylamino]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-5-carboxylate?
The IUPAC name of ethyl 3-[(3-chloro-4-methoxyphenyl)methylamino]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-5-carboxylate (CID 15512592) is ethyl 3-[(3-chloro-4-methoxyphenyl)methylamino]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-5-carboxylate.
What is the SMILES notation for ethyl 3-[(3-chloro-4-methoxyphenyl)methylamino]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-5-carboxylate?
The canonical SMILES for ethyl 3-[(3-chloro-4-methoxyphenyl)methylamino]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-5-carboxylate is CCOC(=O)c1nc(NCc2ccc(OC)c(Cl)c2)c2c3c(sc2n1)CN(C)CC3.
What is the InChIKey of ethyl 3-[(3-chloro-4-methoxyphenyl)methylamino]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-5-carboxylate?
The InChIKey is NTZVARMTBDWJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O3S/c1-4-29-21(27)19-24-18(23-10-12-5-6-15(28-3)14(22)9-12)17-13-7-8-26(2)11-16(13)30-20(17)25-19/h5-6,9H,4,7-8,10-11H2,1-3H3,(H,23,24,25).
What are the key properties of ethyl 3-[(3-chloro-4-methoxyphenyl)methylamino]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-5-carboxylate?
ethyl 3-[(3-chloro-4-methoxyphenyl)methylamino]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-5-carboxylate has a molecular weight of 446.96 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3-chloro-4-methoxyphenyl)methylamino]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-5-carboxylate is sourced from PubChem (CID 15512592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).