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

C27H32N4O6S — CID 6620074

IUPACethyl 4-(4-ethylphenyl)-3,5-dioxo-6-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
SMILESCCOC(=O)N1CCc2c(sc3c2c(=O)n(-c2ccc(CC)cc2)c(=O)n3CC(=O)NCC2CCCO2)C1
InChIInChI=1S/C27H32N4O6S/c1-3-17-7-9-18(10-8-17)31-24(33)23-20-11-12-29(27(35)36-4-2)15-21(20)38-25(23)30(26(31)34)16-22(32)28-14-19-6-5-13-37-19/h7-10,19H,3-6,11-16H2,1-2H3,(H,28,32)
InChIKeyYZRLTFPYLDHBIK-UHFFFAOYSA-N
MW540.64 g/mol
LogP2.59
Rot. Bonds7

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

ethyl 4-(4-ethylphenyl)-3,5-dioxo-6-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate (PubChem CID 6620074) has the molecular formula C27H32N4O6S and a molecular weight of 540.64 g/mol. Its IUPAC name is ethyl 4-(4-ethylphenyl)-3,5-dioxo-6-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-ethylphenyl)-3,5-dioxo-6-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
PubChem CID6620074
Molecular FormulaC27H32N4O6S
Molecular Weight540.64 g/mol
Exact Mass540.20
IUPAC Nameethyl 4-(4-ethylphenyl)-3,5-dioxo-6-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
SMILESCCOC(=O)N1CCc2c(sc3c2c(=O)n(-c2ccc(CC)cc2)c(=O)n3CC(=O)NCC2CCCO2)C1
InChIInChI=1S/C27H32N4O6S/c1-3-17-7-9-18(10-8-17)31-24(33)23-20-11-12-29(27(35)36-4-2)15-21(20)38-25(23)30(26(31)34)16-22(32)28-14-19-6-5-13-37-19/h7-10,19H,3-6,11-16H2,1-2H3,(H,28,32)
InChIKeyYZRLTFPYLDHBIK-UHFFFAOYSA-N
XLogP2.59
TPSA111.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.64
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 4-(4-ethylphenyl)-3,5-dioxo-6-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-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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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-ethylphenyl)-3,5-dioxo-6-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate?
The IUPAC name of ethyl 4-(4-ethylphenyl)-3,5-dioxo-6-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate (CID 6620074) is ethyl 4-(4-ethylphenyl)-3,5-dioxo-6-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-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 4-(4-ethylphenyl)-3,5-dioxo-6-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate?
The canonical SMILES for ethyl 4-(4-ethylphenyl)-3,5-dioxo-6-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-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)n(-c2ccc(CC)cc2)c(=O)n3CC(=O)NCC2CCCO2)C1.
What is the InChIKey of ethyl 4-(4-ethylphenyl)-3,5-dioxo-6-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate?
The InChIKey is YZRLTFPYLDHBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O6S/c1-3-17-7-9-18(10-8-17)31-24(33)23-20-11-12-29(27(35)36-4-2)15-21(20)38-25(23)30(26(31)34)16-22(32)28-14-19-6-5-13-37-19/h7-10,19H,3-6,11-16H2,1-2H3,(H,28,32).
What are the key properties of ethyl 4-(4-ethylphenyl)-3,5-dioxo-6-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate?
ethyl 4-(4-ethylphenyl)-3,5-dioxo-6-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate has a molecular weight of 540.64 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-ethylphenyl)-3,5-dioxo-6-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate is sourced from PubChem (CID 6620074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).