methyl 2-[(9S)-7-[4-(3-acetylphenyl)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

C28H26N4O3S — CID 91334916

IUPACmethyl 2-[(9S)-7-[4-(3-acetylphenyl)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(-c3cccc(C(C)=O)c3)cc2)c2c(sc(C)c2C)-n2c(C)nnc21
InChIInChI=1S/C28H26N4O3S/c1-15-17(3)36-28-25(15)26(29-23(14-24(34)35-5)27-31-30-18(4)32(27)28)20-11-9-19(10-12-20)22-8-6-7-21(13-22)16(2)33/h6-13,23H,14H2,1-5H3/t23-/m0/s1
InChIKeyTVYJYMIMOOTVOX-QHCPKHFHSA-N
MW498.61 g/mol
LogP5.58
Rot. Bonds5

About methyl 2-[(9S)-7-[4-(3-acetylphenyl)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-(3-acetylphenyl)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 91334916) has the molecular formula C28H26N4O3S and a molecular weight of 498.61 g/mol. Its IUPAC name is methyl 2-[(9S)-7-[4-(3-acetylphenyl)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-(3-acetylphenyl)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 CID91334916
Molecular FormulaC28H26N4O3S
Molecular Weight498.61 g/mol
Exact Mass498.17
IUPAC Namemethyl 2-[(9S)-7-[4-(3-acetylphenyl)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(-c3cccc(C(C)=O)c3)cc2)c2c(sc(C)c2C)-n2c(C)nnc21
InChIInChI=1S/C28H26N4O3S/c1-15-17(3)36-28-25(15)26(29-23(14-24(34)35-5)27-31-30-18(4)32(27)28)20-11-9-19(10-12-20)22-8-6-7-21(13-22)16(2)33/h6-13,23H,14H2,1-5H3/t23-/m0/s1
InChIKeyTVYJYMIMOOTVOX-QHCPKHFHSA-N
XLogP5.58
TPSA86.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.61
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-[(9S)-7-[4-(3-acetylphenyl)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-(3-acetylphenyl)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-(3-acetylphenyl)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 91334916) is methyl 2-[(9S)-7-[4-(3-acetylphenyl)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-(3-acetylphenyl)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-(3-acetylphenyl)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(-c3cccc(C(C)=O)c3)cc2)c2c(sc(C)c2C)-n2c(C)nnc21.
What is the InChIKey of methyl 2-[(9S)-7-[4-(3-acetylphenyl)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 TVYJYMIMOOTVOX-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H26N4O3S/c1-15-17(3)36-28-25(15)26(29-23(14-24(34)35-5)27-31-30-18(4)32(27)28)20-11-9-19(10-12-20)22-8-6-7-21(13-22)16(2)33/h6-13,23H,14H2,1-5H3/t23-/m0/s1.
What are the key properties of methyl 2-[(9S)-7-[4-(3-acetylphenyl)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-(3-acetylphenyl)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 498.61 g/mol, XLogP of 5.58, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(9S)-7-[4-(3-acetylphenyl)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 91334916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).