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

C22H20ClN3O4S — CID 40874340

IUPACethyl (5R)-5-[5-(3-chlorophenyl)furan-2-yl]-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)N[C@@H](c2ccc(-c4cccc(Cl)c4)o2)N3)C1
InChIInChI=1S/C22H20ClN3O4S/c1-2-29-22(28)26-9-8-14-17(11-26)31-21-18(14)20(27)24-19(25-21)16-7-6-15(30-16)12-4-3-5-13(23)10-12/h3-7,10,19,25H,2,8-9,11H2,1H3,(H,24,27)/t19-/m1/s1
InChIKeyRJKGVNIYJKBYTE-LJQANCHMSA-N
MW457.94 g/mol
LogP5.03
Rot. Bonds3

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

ethyl (5R)-5-[5-(3-chlorophenyl)furan-2-yl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate (PubChem CID 40874340) has the molecular formula C22H20ClN3O4S and a molecular weight of 457.94 g/mol. Its IUPAC name is ethyl (5R)-5-[5-(3-chlorophenyl)furan-2-yl]-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 (5R)-5-[5-(3-chlorophenyl)furan-2-yl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
PubChem CID40874340
Molecular FormulaC22H20ClN3O4S
Molecular Weight457.94 g/mol
Exact Mass457.09
IUPAC Nameethyl (5R)-5-[5-(3-chlorophenyl)furan-2-yl]-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)N[C@@H](c2ccc(-c4cccc(Cl)c4)o2)N3)C1
InChIInChI=1S/C22H20ClN3O4S/c1-2-29-22(28)26-9-8-14-17(11-26)31-21-18(14)20(27)24-19(25-21)16-7-6-15(30-16)12-4-3-5-13(23)10-12/h3-7,10,19,25H,2,8-9,11H2,1H3,(H,24,27)/t19-/m1/s1
InChIKeyRJKGVNIYJKBYTE-LJQANCHMSA-N
XLogP5.03
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.94
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl (5R)-5-[5-(3-chlorophenyl)furan-2-yl]-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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Frequently Asked Questions

What is the IUPAC name of ethyl (5R)-5-[5-(3-chlorophenyl)furan-2-yl]-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 (5R)-5-[5-(3-chlorophenyl)furan-2-yl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate (CID 40874340) is ethyl (5R)-5-[5-(3-chlorophenyl)furan-2-yl]-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 (5R)-5-[5-(3-chlorophenyl)furan-2-yl]-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 (5R)-5-[5-(3-chlorophenyl)furan-2-yl]-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)N[C@@H](c2ccc(-c4cccc(Cl)c4)o2)N3)C1.
What is the InChIKey of ethyl (5R)-5-[5-(3-chlorophenyl)furan-2-yl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate?
The InChIKey is RJKGVNIYJKBYTE-LJQANCHMSA-N. The full InChI is InChI=1S/C22H20ClN3O4S/c1-2-29-22(28)26-9-8-14-17(11-26)31-21-18(14)20(27)24-19(25-21)16-7-6-15(30-16)12-4-3-5-13(23)10-12/h3-7,10,19,25H,2,8-9,11H2,1H3,(H,24,27)/t19-/m1/s1.
What are the key properties of ethyl (5R)-5-[5-(3-chlorophenyl)furan-2-yl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate?
ethyl (5R)-5-[5-(3-chlorophenyl)furan-2-yl]-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 457.94 g/mol, XLogP of 5.03, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5R)-5-[5-(3-chlorophenyl)furan-2-yl]-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 40874340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).