ethyl 5-[4-(dimethylamino)phenyl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate

C20H24N4O3S — CID 4124932

IUPACethyl 5-[4-(dimethylamino)phenyl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
SMILESCCOC(=O)N1CCc2c(sc3c2C(=O)NC(c2ccc(N(C)C)cc2)N3)C1
InChIInChI=1S/C20H24N4O3S/c1-4-27-20(26)24-10-9-14-15(11-24)28-19-16(14)18(25)21-17(22-19)12-5-7-13(8-6-12)23(2)3/h5-8,17,22H,4,9-11H2,1-3H3,(H,21,25)
InChIKeyDRRXFPVBQHSEKC-UHFFFAOYSA-N
MW400.50 g/mol
LogP3.18
Rot. Bonds3

About ethyl 5-[4-(dimethylamino)phenyl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate

ethyl 5-[4-(dimethylamino)phenyl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate (PubChem CID 4124932) has the molecular formula C20H24N4O3S and a molecular weight of 400.50 g/mol. Its IUPAC name is ethyl 5-[4-(dimethylamino)phenyl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-(dimethylamino)phenyl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
PubChem CID4124932
Molecular FormulaC20H24N4O3S
Molecular Weight400.50 g/mol
Exact Mass400.16
IUPAC Nameethyl 5-[4-(dimethylamino)phenyl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
SMILESCCOC(=O)N1CCc2c(sc3c2C(=O)NC(c2ccc(N(C)C)cc2)N3)C1
InChIInChI=1S/C20H24N4O3S/c1-4-27-20(26)24-10-9-14-15(11-24)28-19-16(14)18(25)21-17(22-19)12-5-7-13(8-6-12)23(2)3/h5-8,17,22H,4,9-11H2,1-3H3,(H,21,25)
InChIKeyDRRXFPVBQHSEKC-UHFFFAOYSA-N
XLogP3.18
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 5-[4-(dimethylamino)phenyl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-(dimethylamino)phenyl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate?
The IUPAC name of ethyl 5-[4-(dimethylamino)phenyl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate (CID 4124932) is ethyl 5-[4-(dimethylamino)phenyl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate.
What is the SMILES notation for ethyl 5-[4-(dimethylamino)phenyl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate?
The canonical SMILES for ethyl 5-[4-(dimethylamino)phenyl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate is CCOC(=O)N1CCc2c(sc3c2C(=O)NC(c2ccc(N(C)C)cc2)N3)C1.
What is the InChIKey of ethyl 5-[4-(dimethylamino)phenyl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate?
The InChIKey is DRRXFPVBQHSEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3S/c1-4-27-20(26)24-10-9-14-15(11-24)28-19-16(14)18(25)21-17(22-19)12-5-7-13(8-6-12)23(2)3/h5-8,17,22H,4,9-11H2,1-3H3,(H,21,25).
What are the key properties of ethyl 5-[4-(dimethylamino)phenyl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate?
ethyl 5-[4-(dimethylamino)phenyl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate has a molecular weight of 400.50 g/mol, XLogP of 3.18, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-(dimethylamino)phenyl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate is sourced from PubChem (CID 4124932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).