methyl 2-[(9S)-7-[4-[2-(4-fluorophenyl)ethenyl]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

C28H25FN4O2S — CID 91489232

IUPACmethyl 2-[(9S)-7-[4-[2-(4-fluorophenyl)ethenyl]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
SMILESCOC(=O)C[C@@H]1N=C(c2ccc(C=Cc3ccc(F)cc3)cc2)c2c(sc(C)c2C)-n2c(C)nnc21
InChIInChI=1S/C28H25FN4O2S/c1-16-17(2)36-28-25(16)26(30-23(15-24(34)35-4)27-32-31-18(3)33(27)28)21-11-7-19(8-12-21)5-6-20-9-13-22(29)14-10-20/h5-14,23H,15H2,1-4H3/t23-/m0/s1
InChIKeyIXFZRAZUJPKIGA-QHCPKHFHSA-N
MW500.60 g/mol
LogP6.02
Rot. Bonds5

About methyl 2-[(9S)-7-[4-[2-(4-fluorophenyl)ethenyl]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

methyl 2-[(9S)-7-[4-[2-(4-fluorophenyl)ethenyl]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 91489232) has the molecular formula C28H25FN4O2S and a molecular weight of 500.60 g/mol. Its IUPAC name is methyl 2-[(9S)-7-[4-[2-(4-fluorophenyl)ethenyl]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 Namemethyl 2-[(9S)-7-[4-[2-(4-fluorophenyl)ethenyl]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 CID91489232
Molecular FormulaC28H25FN4O2S
Molecular Weight500.60 g/mol
Exact Mass500.17
IUPAC Namemethyl 2-[(9S)-7-[4-[2-(4-fluorophenyl)ethenyl]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
SMILESCOC(=O)C[C@@H]1N=C(c2ccc(C=Cc3ccc(F)cc3)cc2)c2c(sc(C)c2C)-n2c(C)nnc21
InChIInChI=1S/C28H25FN4O2S/c1-16-17(2)36-28-25(16)26(30-23(15-24(34)35-4)27-32-31-18(3)33(27)28)21-11-7-19(8-12-21)5-6-20-9-13-22(29)14-10-20/h5-14,23H,15H2,1-4H3/t23-/m0/s1
InChIKeyIXFZRAZUJPKIGA-QHCPKHFHSA-N
XLogP6.02
TPSA69.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.60
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze methyl 2-[(9S)-7-[4-[2-(4-fluorophenyl)ethenyl]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 methyl 2-[(9S)-7-[4-[2-(4-fluorophenyl)ethenyl]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 methyl 2-[(9S)-7-[4-[2-(4-fluorophenyl)ethenyl]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 91489232) is methyl 2-[(9S)-7-[4-[2-(4-fluorophenyl)ethenyl]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 methyl 2-[(9S)-7-[4-[2-(4-fluorophenyl)ethenyl]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 methyl 2-[(9S)-7-[4-[2-(4-fluorophenyl)ethenyl]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 COC(=O)C[C@@H]1N=C(c2ccc(C=Cc3ccc(F)cc3)cc2)c2c(sc(C)c2C)-n2c(C)nnc21.
What is the InChIKey of methyl 2-[(9S)-7-[4-[2-(4-fluorophenyl)ethenyl]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 IXFZRAZUJPKIGA-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H25FN4O2S/c1-16-17(2)36-28-25(16)26(30-23(15-24(34)35-4)27-32-31-18(3)33(27)28)21-11-7-19(8-12-21)5-6-20-9-13-22(29)14-10-20/h5-14,23H,15H2,1-4H3/t23-/m0/s1.
What are the key properties of methyl 2-[(9S)-7-[4-[2-(4-fluorophenyl)ethenyl]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?
methyl 2-[(9S)-7-[4-[2-(4-fluorophenyl)ethenyl]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 500.60 g/mol, XLogP of 6.02, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(9S)-7-[4-[2-(4-fluorophenyl)ethenyl]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 91489232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).