ethyl 9-[5-[(3,4-difluorophenyl)methylcarbamoyl]thiophen-2-yl]-11-[2-(4-fluorophenyl)ethyl]-7,7-dioxo-7λ6-thia-6,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),10-diene-10-carboxylate

C32H30F3N3O5S2 — CID 176673452

IUPACethyl 9-[5-[(3,4-difluorophenyl)methylcarbamoyl]thiophen-2-yl]-11-[2-(4-fluorophenyl)ethyl]-7,7-dioxo-7λ6-thia-6,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),10-diene-10-carboxylate
SMILESCCOC(=O)C1=C(CCc2ccc(F)cc2)NC2=C(C1c1ccc(C(=O)NCc3ccc(F)c(F)c3)s1)S(=O)(=O)N1CCCC21
InChIInChI=1S/C32H30F3N3O5S2/c1-2-43-32(40)27-23(12-8-18-5-9-20(33)10-6-18)37-29-24-4-3-15-38(24)45(41,42)30(29)28(27)25-13-14-26(44-25)31(39)36-17-19-7-11-21(34)22(35)16-19/h5-7,9-11,13-14,16,24,28,37H,2-4,8,12,15,17H2,1H3,(H,36,39)
InChIKeyPQBXYANEMDCABZ-UHFFFAOYSA-N
MW657.74 g/mol
LogP5.25
Rot. Bonds9

About ethyl 9-[5-[(3,4-difluorophenyl)methylcarbamoyl]thiophen-2-yl]-11-[2-(4-fluorophenyl)ethyl]-7,7-dioxo-7λ6-thia-6,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),10-diene-10-carboxylate

ethyl 9-[5-[(3,4-difluorophenyl)methylcarbamoyl]thiophen-2-yl]-11-[2-(4-fluorophenyl)ethyl]-7,7-dioxo-7λ6-thia-6,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),10-diene-10-carboxylate (PubChem CID 176673452) has the molecular formula C32H30F3N3O5S2 and a molecular weight of 657.74 g/mol. Its IUPAC name is ethyl 9-[5-[(3,4-difluorophenyl)methylcarbamoyl]thiophen-2-yl]-11-[2-(4-fluorophenyl)ethyl]-7,7-dioxo-7λ6-thia-6,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),10-diene-10-carboxylate.

Molecular Properties

Compound Nameethyl 9-[5-[(3,4-difluorophenyl)methylcarbamoyl]thiophen-2-yl]-11-[2-(4-fluorophenyl)ethyl]-7,7-dioxo-7λ6-thia-6,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),10-diene-10-carboxylate
PubChem CID176673452
Molecular FormulaC32H30F3N3O5S2
Molecular Weight657.74 g/mol
Exact Mass657.16
IUPAC Nameethyl 9-[5-[(3,4-difluorophenyl)methylcarbamoyl]thiophen-2-yl]-11-[2-(4-fluorophenyl)ethyl]-7,7-dioxo-7λ6-thia-6,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),10-diene-10-carboxylate
SMILESCCOC(=O)C1=C(CCc2ccc(F)cc2)NC2=C(C1c1ccc(C(=O)NCc3ccc(F)c(F)c3)s1)S(=O)(=O)N1CCCC21
InChIInChI=1S/C32H30F3N3O5S2/c1-2-43-32(40)27-23(12-8-18-5-9-20(33)10-6-18)37-29-24-4-3-15-38(24)45(41,42)30(29)28(27)25-13-14-26(44-25)31(39)36-17-19-7-11-21(34)22(35)16-19/h5-7,9-11,13-14,16,24,28,37H,2-4,8,12,15,17H2,1H3,(H,36,39)
InChIKeyPQBXYANEMDCABZ-UHFFFAOYSA-N
XLogP5.25
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.74
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 9-[5-[(3,4-difluorophenyl)methylcarbamoyl]thiophen-2-yl]-11-[2-(4-fluorophenyl)ethyl]-7,7-dioxo-7λ6-thia-6,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),10-diene-10-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 9-[5-[(3,4-difluorophenyl)methylcarbamoyl]thiophen-2-yl]-11-[2-(4-fluorophenyl)ethyl]-7,7-dioxo-7λ6-thia-6,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),10-diene-10-carboxylate?
The IUPAC name of ethyl 9-[5-[(3,4-difluorophenyl)methylcarbamoyl]thiophen-2-yl]-11-[2-(4-fluorophenyl)ethyl]-7,7-dioxo-7λ6-thia-6,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),10-diene-10-carboxylate (CID 176673452) is ethyl 9-[5-[(3,4-difluorophenyl)methylcarbamoyl]thiophen-2-yl]-11-[2-(4-fluorophenyl)ethyl]-7,7-dioxo-7λ6-thia-6,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),10-diene-10-carboxylate.
What is the SMILES notation for ethyl 9-[5-[(3,4-difluorophenyl)methylcarbamoyl]thiophen-2-yl]-11-[2-(4-fluorophenyl)ethyl]-7,7-dioxo-7λ6-thia-6,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),10-diene-10-carboxylate?
The canonical SMILES for ethyl 9-[5-[(3,4-difluorophenyl)methylcarbamoyl]thiophen-2-yl]-11-[2-(4-fluorophenyl)ethyl]-7,7-dioxo-7λ6-thia-6,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),10-diene-10-carboxylate is CCOC(=O)C1=C(CCc2ccc(F)cc2)NC2=C(C1c1ccc(C(=O)NCc3ccc(F)c(F)c3)s1)S(=O)(=O)N1CCCC21.
What is the InChIKey of ethyl 9-[5-[(3,4-difluorophenyl)methylcarbamoyl]thiophen-2-yl]-11-[2-(4-fluorophenyl)ethyl]-7,7-dioxo-7λ6-thia-6,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),10-diene-10-carboxylate?
The InChIKey is PQBXYANEMDCABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F3N3O5S2/c1-2-43-32(40)27-23(12-8-18-5-9-20(33)10-6-18)37-29-24-4-3-15-38(24)45(41,42)30(29)28(27)25-13-14-26(44-25)31(39)36-17-19-7-11-21(34)22(35)16-19/h5-7,9-11,13-14,16,24,28,37H,2-4,8,12,15,17H2,1H3,(H,36,39).
What are the key properties of ethyl 9-[5-[(3,4-difluorophenyl)methylcarbamoyl]thiophen-2-yl]-11-[2-(4-fluorophenyl)ethyl]-7,7-dioxo-7λ6-thia-6,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),10-diene-10-carboxylate?
ethyl 9-[5-[(3,4-difluorophenyl)methylcarbamoyl]thiophen-2-yl]-11-[2-(4-fluorophenyl)ethyl]-7,7-dioxo-7λ6-thia-6,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),10-diene-10-carboxylate has a molecular weight of 657.74 g/mol, XLogP of 5.25, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-[5-[(3,4-difluorophenyl)methylcarbamoyl]thiophen-2-yl]-11-[2-(4-fluorophenyl)ethyl]-7,7-dioxo-7λ6-thia-6,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),10-diene-10-carboxylate is sourced from PubChem (CID 176673452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).