ethyl (1S,11R)-16-chloro-17-(difluoromethoxy)-13-oxo-13λ4-thia-2,9-diazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3,5,7,9,14,16,18-heptaene-18-carboxylate

C21H17ClF2N2O4S — CID 172862888

IUPACethyl (1S,11R)-16-chloro-17-(difluoromethoxy)-13-oxo-13λ4-thia-2,9-diazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3,5,7,9,14,16,18-heptaene-18-carboxylate
SMILESCCOC(=O)c1c(OC(F)F)c(Cl)cc2c1[C@@H]1C[C@@H](CS2=O)c2nc3ccccc3n21
InChIInChI=1S/C21H17ClF2N2O4S/c1-2-29-20(27)17-16-14-7-10(19-25-12-5-3-4-6-13(12)26(14)19)9-31(28)15(16)8-11(22)18(17)30-21(23)24/h3-6,8,10,14,21H,2,7,9H2,1H3/t10-,14-,31?/m0/s1
InChIKeyZPBVVNDIZBLKBO-QRJXUJBTSA-N
MW466.89 g/mol
LogP4.67
Rot. Bonds4

About ethyl (1S,11R)-16-chloro-17-(difluoromethoxy)-13-oxo-13λ4-thia-2,9-diazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3,5,7,9,14,16,18-heptaene-18-carboxylate

ethyl (1S,11R)-16-chloro-17-(difluoromethoxy)-13-oxo-13λ4-thia-2,9-diazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3,5,7,9,14,16,18-heptaene-18-carboxylate (PubChem CID 172862888) has the molecular formula C21H17ClF2N2O4S and a molecular weight of 466.89 g/mol. Its IUPAC name is ethyl (1S,11R)-16-chloro-17-(difluoromethoxy)-13-oxo-13λ4-thia-2,9-diazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3,5,7,9,14,16,18-heptaene-18-carboxylate.

Molecular Properties

Compound Nameethyl (1S,11R)-16-chloro-17-(difluoromethoxy)-13-oxo-13λ4-thia-2,9-diazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3,5,7,9,14,16,18-heptaene-18-carboxylate
PubChem CID172862888
Molecular FormulaC21H17ClF2N2O4S
Molecular Weight466.89 g/mol
Exact Mass466.06
IUPAC Nameethyl (1S,11R)-16-chloro-17-(difluoromethoxy)-13-oxo-13λ4-thia-2,9-diazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3,5,7,9,14,16,18-heptaene-18-carboxylate
SMILESCCOC(=O)c1c(OC(F)F)c(Cl)cc2c1[C@@H]1C[C@@H](CS2=O)c2nc3ccccc3n21
InChIInChI=1S/C21H17ClF2N2O4S/c1-2-29-20(27)17-16-14-7-10(19-25-12-5-3-4-6-13(12)26(14)19)9-31(28)15(16)8-11(22)18(17)30-21(23)24/h3-6,8,10,14,21H,2,7,9H2,1H3/t10-,14-,31?/m0/s1
InChIKeyZPBVVNDIZBLKBO-QRJXUJBTSA-N
XLogP4.67
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.89
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl (1S,11R)-16-chloro-17-(difluoromethoxy)-13-oxo-13λ4-thia-2,9-diazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3,5,7,9,14,16,18-heptaene-18-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,11R)-16-chloro-17-(difluoromethoxy)-13-oxo-13λ4-thia-2,9-diazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3,5,7,9,14,16,18-heptaene-18-carboxylate?
The IUPAC name of ethyl (1S,11R)-16-chloro-17-(difluoromethoxy)-13-oxo-13λ4-thia-2,9-diazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3,5,7,9,14,16,18-heptaene-18-carboxylate (CID 172862888) is ethyl (1S,11R)-16-chloro-17-(difluoromethoxy)-13-oxo-13λ4-thia-2,9-diazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3,5,7,9,14,16,18-heptaene-18-carboxylate.
What is the SMILES notation for ethyl (1S,11R)-16-chloro-17-(difluoromethoxy)-13-oxo-13λ4-thia-2,9-diazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3,5,7,9,14,16,18-heptaene-18-carboxylate?
The canonical SMILES for ethyl (1S,11R)-16-chloro-17-(difluoromethoxy)-13-oxo-13λ4-thia-2,9-diazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3,5,7,9,14,16,18-heptaene-18-carboxylate is CCOC(=O)c1c(OC(F)F)c(Cl)cc2c1[C@@H]1C[C@@H](CS2=O)c2nc3ccccc3n21.
What is the InChIKey of ethyl (1S,11R)-16-chloro-17-(difluoromethoxy)-13-oxo-13λ4-thia-2,9-diazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3,5,7,9,14,16,18-heptaene-18-carboxylate?
The InChIKey is ZPBVVNDIZBLKBO-QRJXUJBTSA-N. The full InChI is InChI=1S/C21H17ClF2N2O4S/c1-2-29-20(27)17-16-14-7-10(19-25-12-5-3-4-6-13(12)26(14)19)9-31(28)15(16)8-11(22)18(17)30-21(23)24/h3-6,8,10,14,21H,2,7,9H2,1H3/t10-,14-,31?/m0/s1.
What are the key properties of ethyl (1S,11R)-16-chloro-17-(difluoromethoxy)-13-oxo-13λ4-thia-2,9-diazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3,5,7,9,14,16,18-heptaene-18-carboxylate?
ethyl (1S,11R)-16-chloro-17-(difluoromethoxy)-13-oxo-13λ4-thia-2,9-diazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3,5,7,9,14,16,18-heptaene-18-carboxylate has a molecular weight of 466.89 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,11R)-16-chloro-17-(difluoromethoxy)-13-oxo-13λ4-thia-2,9-diazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3,5,7,9,14,16,18-heptaene-18-carboxylate is sourced from PubChem (CID 172862888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).