ethyl 2-[(9S)-7-[4-(4-fluoro-N-methylanilino)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate

C28H28FN5O2S — CID 15978960

IUPACethyl 2-[(9S)-7-[4-(4-fluoro-N-methylanilino)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
SMILESCCOC(=O)C[C@@H]1N=C(c2ccc(N(C)c3ccc(F)cc3)cc2)c2c(sc(C)c2C)-n2c(C)nnc21
InChIInChI=1S/C28H28FN5O2S/c1-6-36-24(35)15-23-27-32-31-18(4)34(27)28-25(16(2)17(3)37-28)26(30-23)19-7-11-21(12-8-19)33(5)22-13-9-20(29)10-14-22/h7-14,23H,6,15H2,1-5H3/t23-/m0/s1
InChIKeyACUDCGWCFBKYKV-QHCPKHFHSA-N
MW517.63 g/mol
LogP6.01
Rot. Bonds6

About ethyl 2-[(9S)-7-[4-(4-fluoro-N-methylanilino)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate

ethyl 2-[(9S)-7-[4-(4-fluoro-N-methylanilino)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate (PubChem CID 15978960) has the molecular formula C28H28FN5O2S and a molecular weight of 517.63 g/mol. Its IUPAC name is ethyl 2-[(9S)-7-[4-(4-fluoro-N-methylanilino)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(9S)-7-[4-(4-fluoro-N-methylanilino)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
PubChem CID15978960
Molecular FormulaC28H28FN5O2S
Molecular Weight517.63 g/mol
Exact Mass517.19
IUPAC Nameethyl 2-[(9S)-7-[4-(4-fluoro-N-methylanilino)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
SMILESCCOC(=O)C[C@@H]1N=C(c2ccc(N(C)c3ccc(F)cc3)cc2)c2c(sc(C)c2C)-n2c(C)nnc21
InChIInChI=1S/C28H28FN5O2S/c1-6-36-24(35)15-23-27-32-31-18(4)34(27)28-25(16(2)17(3)37-28)26(30-23)19-7-11-21(12-8-19)33(5)22-13-9-20(29)10-14-22/h7-14,23H,6,15H2,1-5H3/t23-/m0/s1
InChIKeyACUDCGWCFBKYKV-QHCPKHFHSA-N
XLogP6.01
TPSA72.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.63
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[(9S)-7-[4-(4-fluoro-N-methylanilino)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(9S)-7-[4-(4-fluoro-N-methylanilino)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate?
The IUPAC name of ethyl 2-[(9S)-7-[4-(4-fluoro-N-methylanilino)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate (CID 15978960) is ethyl 2-[(9S)-7-[4-(4-fluoro-N-methylanilino)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate.
What is the SMILES notation for ethyl 2-[(9S)-7-[4-(4-fluoro-N-methylanilino)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate?
The canonical SMILES for ethyl 2-[(9S)-7-[4-(4-fluoro-N-methylanilino)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate is CCOC(=O)C[C@@H]1N=C(c2ccc(N(C)c3ccc(F)cc3)cc2)c2c(sc(C)c2C)-n2c(C)nnc21.
What is the InChIKey of ethyl 2-[(9S)-7-[4-(4-fluoro-N-methylanilino)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate?
The InChIKey is ACUDCGWCFBKYKV-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H28FN5O2S/c1-6-36-24(35)15-23-27-32-31-18(4)34(27)28-25(16(2)17(3)37-28)26(30-23)19-7-11-21(12-8-19)33(5)22-13-9-20(29)10-14-22/h7-14,23H,6,15H2,1-5H3/t23-/m0/s1.
What are the key properties of ethyl 2-[(9S)-7-[4-(4-fluoro-N-methylanilino)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate?
ethyl 2-[(9S)-7-[4-(4-fluoro-N-methylanilino)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate has a molecular weight of 517.63 g/mol, XLogP of 6.01, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(9S)-7-[4-(4-fluoro-N-methylanilino)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate is sourced from PubChem (CID 15978960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).