ethyl 2-[(9S)-7-[4-(4-hydroxy-3-methoxyphenyl)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

C28H28N4O4S — CID 136628398

IUPACethyl 2-[(9S)-7-[4-(4-hydroxy-3-methoxyphenyl)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(-c3ccc(O)c(OC)c3)cc2)c2c(sc(C)c2C)-n2c(C)nnc21
InChIInChI=1S/C28H28N4O4S/c1-6-36-24(34)14-21-27-31-30-17(4)32(27)28-25(15(2)16(3)37-28)26(29-21)19-9-7-18(8-10-19)20-11-12-22(33)23(13-20)35-5/h7-13,21,33H,6,14H2,1-5H3/t21-/m0/s1
InChIKeyTWGDGUHJRGKHRE-NRFANRHFSA-N
MW516.62 g/mol
LogP5.48
Rot. Bonds6

About ethyl 2-[(9S)-7-[4-(4-hydroxy-3-methoxyphenyl)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-hydroxy-3-methoxyphenyl)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 136628398) has the molecular formula C28H28N4O4S and a molecular weight of 516.62 g/mol. Its IUPAC name is ethyl 2-[(9S)-7-[4-(4-hydroxy-3-methoxyphenyl)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-hydroxy-3-methoxyphenyl)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 CID136628398
Molecular FormulaC28H28N4O4S
Molecular Weight516.62 g/mol
Exact Mass516.18
IUPAC Nameethyl 2-[(9S)-7-[4-(4-hydroxy-3-methoxyphenyl)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(-c3ccc(O)c(OC)c3)cc2)c2c(sc(C)c2C)-n2c(C)nnc21
InChIInChI=1S/C28H28N4O4S/c1-6-36-24(34)14-21-27-31-30-17(4)32(27)28-25(15(2)16(3)37-28)26(29-21)19-9-7-18(8-10-19)20-11-12-22(33)23(13-20)35-5/h7-13,21,33H,6,14H2,1-5H3/t21-/m0/s1
InChIKeyTWGDGUHJRGKHRE-NRFANRHFSA-N
XLogP5.48
TPSA98.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.62
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[(9S)-7-[4-(4-hydroxy-3-methoxyphenyl)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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Related Compounds

ethyl 2-[(9S)-4,5,13-trimethyl-7-(4-pyrimidin-5-ylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
CID 90913817
methyl 2-[(9S)-7-[4-(4-methoxyphenyl)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 91161218
methyl 2-[(9S)-7-[4-(3-cyano-4-methoxyphenyl)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 90764651
methyl 2-[4,5,13-trimethyl-7-(4-phenylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
CID 127026887
tert-butyl 2-[(9S)-7-(4-aminophenyl)-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 139482487
methyl 2-[(9S)-4,5,13-trimethyl-7-(4-thiophen-3-ylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
CID 90887081
methyl 2-[(9S)-7-[4-(5-cyano-2-hydroxyphenyl)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 136656057
5-[4-[(9S)-9-(2-methoxy-2-oxoethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]pyridine-2-carboxylic acid
CID 156822075
2-[(9R)-7-(4-chlorophenyl)-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]acetamide
CID 124581723
4-[(9S)-9-[2-[2-(dimethylamino)ethoxy]-2-oxoethyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]benzoic acid
CID 150354977
(1-aminoethylideneamino) 2-[(9S)-7-(4-chlorophenyl)-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 159516094
methyl 2-[(9S)-4,5,13-trimethyl-7-[4-[3-(pyridin-4-ylmethoxy)phenyl]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
CID 90842978

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(9S)-7-[4-(4-hydroxy-3-methoxyphenyl)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-hydroxy-3-methoxyphenyl)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 136628398) is ethyl 2-[(9S)-7-[4-(4-hydroxy-3-methoxyphenyl)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-hydroxy-3-methoxyphenyl)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-hydroxy-3-methoxyphenyl)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(-c3ccc(O)c(OC)c3)cc2)c2c(sc(C)c2C)-n2c(C)nnc21.
What is the InChIKey of ethyl 2-[(9S)-7-[4-(4-hydroxy-3-methoxyphenyl)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 TWGDGUHJRGKHRE-NRFANRHFSA-N. The full InChI is InChI=1S/C28H28N4O4S/c1-6-36-24(34)14-21-27-31-30-17(4)32(27)28-25(15(2)16(3)37-28)26(29-21)19-9-7-18(8-10-19)20-11-12-22(33)23(13-20)35-5/h7-13,21,33H,6,14H2,1-5H3/t21-/m0/s1.
What are the key properties of ethyl 2-[(9S)-7-[4-(4-hydroxy-3-methoxyphenyl)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-hydroxy-3-methoxyphenyl)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 516.62 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(9S)-7-[4-(4-hydroxy-3-methoxyphenyl)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 136628398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).