methyl 2-[(9S)-7-(2-cyanophenyl)-4-ethyl-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;sulfur trioxide

C22H21N5O5S2 — CID 160547209

IUPACmethyl 2-[(9S)-7-(2-cyanophenyl)-4-ethyl-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;sulfur trioxide
SMILESCCc1sc2c(c1C)C(c1ccccc1C#N)=N[C@@H](CC(=O)OC)c1nnc(C)n1-2.O=S(=O)=O
InChIInChI=1S/C22H21N5O2S.O3S/c1-5-17-12(2)19-20(15-9-7-6-8-14(15)11-23)24-16(10-18(28)29-4)21-26-25-13(3)27(21)22(19)30-17;1-4(2)3/h6-9,16H,5,10H2,1-4H3;/t16-;/m0./s1
InChIKeyQXOXVKSPBLZZSK-NTISSMGPSA-N
MW499.57 g/mol
LogP2.83
Rot. Bonds4

About methyl 2-[(9S)-7-(2-cyanophenyl)-4-ethyl-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;sulfur trioxide

methyl 2-[(9S)-7-(2-cyanophenyl)-4-ethyl-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;sulfur trioxide (PubChem CID 160547209) has the molecular formula C22H21N5O5S2 and a molecular weight of 499.57 g/mol. Its IUPAC name is methyl 2-[(9S)-7-(2-cyanophenyl)-4-ethyl-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;sulfur trioxide.

Molecular Properties

Compound Namemethyl 2-[(9S)-7-(2-cyanophenyl)-4-ethyl-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;sulfur trioxide
PubChem CID160547209
Molecular FormulaC22H21N5O5S2
Molecular Weight499.57 g/mol
Exact Mass499.10
IUPAC Namemethyl 2-[(9S)-7-(2-cyanophenyl)-4-ethyl-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;sulfur trioxide
SMILESCCc1sc2c(c1C)C(c1ccccc1C#N)=N[C@@H](CC(=O)OC)c1nnc(C)n1-2.O=S(=O)=O
InChIInChI=1S/C22H21N5O2S.O3S/c1-5-17-12(2)19-20(15-9-7-6-8-14(15)11-23)24-16(10-18(28)29-4)21-26-25-13(3)27(21)22(19)30-17;1-4(2)3/h6-9,16H,5,10H2,1-4H3;/t16-;/m0./s1
InChIKeyQXOXVKSPBLZZSK-NTISSMGPSA-N
XLogP2.83
TPSA144.37 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.57
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze methyl 2-[(9S)-7-(2-cyanophenyl)-4-ethyl-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;sulfur trioxide with MolForge

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Related Compounds

methyl 2-[(9S)-7-[4-(3-cyanophenyl)phenyl]-4-(hydroxymethyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
CID 91056510
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
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-[(9S)-7-[4-(2-cyanopyrimidin-4-yl)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 90884757
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
tert-butyl 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;methyl 2-[(9S)-7-(4-chlorophenyl)-4-ethyl-5,13-dimethyl-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-chlorophenyl)-4-(hydroxymethyl)-5,13-dimethyl-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-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 158585499
methyl 2-[(9S)-7-[4-(3-cyanophenyl)phenyl]-4-formyl-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
CID 86639156
methyl 2-[(9S)-4,5,13-trimethyl-7-(4-naphthalen-2-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 91551718
methyl 2-[(9S)-7-[4-(2,4-difluorophenyl)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 91315393
methyl 2-[(9S)-7-[4-[3-cyano-4-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethoxy]phenyl]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 153388413
7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carboxylic acid
CID 77293347
(9R)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carboxylic acid
CID 121448870

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(9S)-7-(2-cyanophenyl)-4-ethyl-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;sulfur trioxide?
The IUPAC name of methyl 2-[(9S)-7-(2-cyanophenyl)-4-ethyl-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;sulfur trioxide (CID 160547209) is methyl 2-[(9S)-7-(2-cyanophenyl)-4-ethyl-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;sulfur trioxide.
What is the SMILES notation for methyl 2-[(9S)-7-(2-cyanophenyl)-4-ethyl-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;sulfur trioxide?
The canonical SMILES for methyl 2-[(9S)-7-(2-cyanophenyl)-4-ethyl-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;sulfur trioxide is CCc1sc2c(c1C)C(c1ccccc1C#N)=N[C@@H](CC(=O)OC)c1nnc(C)n1-2.O=S(=O)=O.
What is the InChIKey of methyl 2-[(9S)-7-(2-cyanophenyl)-4-ethyl-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;sulfur trioxide?
The InChIKey is QXOXVKSPBLZZSK-NTISSMGPSA-N. The full InChI is InChI=1S/C22H21N5O2S.O3S/c1-5-17-12(2)19-20(15-9-7-6-8-14(15)11-23)24-16(10-18(28)29-4)21-26-25-13(3)27(21)22(19)30-17;1-4(2)3/h6-9,16H,5,10H2,1-4H3;/t16-;/m0./s1.
What are the key properties of methyl 2-[(9S)-7-(2-cyanophenyl)-4-ethyl-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;sulfur trioxide?
methyl 2-[(9S)-7-(2-cyanophenyl)-4-ethyl-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;sulfur trioxide has a molecular weight of 499.57 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(9S)-7-(2-cyanophenyl)-4-ethyl-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;sulfur trioxide is sourced from PubChem (CID 160547209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).