ethyl (1S,11R)-5-chloro-18-(difluoromethoxy)-13-oxo-13λ4-thia-2,9-diazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaene-12-carboxylate

C21H17ClF2N2O4S — CID 140815190

About ethyl (1S,11R)-5-chloro-18-(difluoromethoxy)-13-oxo-13λ4-thia-2,9-diazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaene-12-carboxylate

ethyl (1S,11R)-5-chloro-18-(difluoromethoxy)-13-oxo-13λ4-thia-2,9-diazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaene-12-carboxylate (PubChem CID 140815190) has the molecular formula C21H17ClF2N2O4S and a molecular weight of 466.89 g/mol. Its IUPAC name is ethyl (1S,11R)-5-chloro-18-(difluoromethoxy)-13-oxo-13λ4-thia-2,9-diazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaene-12-carboxylate.

Molecular Properties

• Compound Name: ethyl (1S,11R)-5-chloro-18-(difluoromethoxy)-13-oxo-13λ4-thia-2,9-diazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaene-12-carboxylate
• PubChem CID: 140815190
• Molecular Formula: C21H17ClF2N2O4S
• Molecular Weight: 466.89 g/mol
• Exact Mass: 466.06
• IUPAC Name: ethyl (1S,11R)-5-chloro-18-(difluoromethoxy)-13-oxo-13λ4-thia-2,9-diazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaene-12-carboxylate
• SMILES: CCOC(=O)C1[C@@H]2C[C@@H](c3c(OC(F)F)cccc3S1=O)n1c2nc2ccc(Cl)cc21
• InChI: InChI=1S/C21H17ClF2N2O4S/c1-2-29-20(27)18-11-9-14(26-13-8-10(22)6-7-12(13)25-19(11)26)17-15(30-21(23)24)4-3-5-16(17)31(18)28/h3-8,11,14,18,21H,2,9H2,1H3/t11-,14-,18?,31?/m0/s1
• InChIKey: DXYWFXQMWZRHBU-UCIRFAEPSA-N
• XLogP: 4.42
• TPSA: 70.42 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.89
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,11R)-5-chloro-18-(difluoromethoxy)-13-oxo-13λ4-thia-2,9-diazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaene-12-carboxylate?

The IUPAC name of ethyl (1S,11R)-5-chloro-18-(difluoromethoxy)-13-oxo-13λ4-thia-2,9-diazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaene-12-carboxylate (CID 140815190) is ethyl (1S,11R)-5-chloro-18-(difluoromethoxy)-13-oxo-13λ4-thia-2,9-diazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaene-12-carboxylate.

What is the SMILES notation for ethyl (1S,11R)-5-chloro-18-(difluoromethoxy)-13-oxo-13λ4-thia-2,9-diazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaene-12-carboxylate?

The canonical SMILES for ethyl (1S,11R)-5-chloro-18-(difluoromethoxy)-13-oxo-13λ4-thia-2,9-diazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaene-12-carboxylate is CCOC(=O)C1[C@@H]2C[C@@H](c3c(OC(F)F)cccc3S1=O)n1c2nc2ccc(Cl)cc21.

What is the InChIKey of ethyl (1S,11R)-5-chloro-18-(difluoromethoxy)-13-oxo-13λ4-thia-2,9-diazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaene-12-carboxylate?

The InChIKey is DXYWFXQMWZRHBU-UCIRFAEPSA-N. The full InChI is InChI=1S/C21H17ClF2N2O4S/c1-2-29-20(27)18-11-9-14(26-13-8-10(22)6-7-12(13)25-19(11)26)17-15(30-21(23)24)4-3-5-16(17)31(18)28/h3-8,11,14,18,21H,2,9H2,1H3/t11-,14-,18?,31?/m0/s1.

What are the key properties of ethyl (1S,11R)-5-chloro-18-(difluoromethoxy)-13-oxo-13λ4-thia-2,9-diazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaene-12-carboxylate?

ethyl (1S,11R)-5-chloro-18-(difluoromethoxy)-13-oxo-13λ4-thia-2,9-diazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaene-12-carboxylate has a molecular weight of 466.89 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (1S,11R)-5-chloro-18-(difluoromethoxy)-13-oxo-13λ4-thia-2,9-diazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaene-12-carboxylate is sourced from PubChem (CID 140815190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).