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

C25H24N6O2S — CID 90913817

IUPACethyl 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
SMILESCCOC(=O)C[C@@H]1N=C(c2ccc(-c3cncnc3)cc2)c2c(sc(C)c2C)-n2c(C)nnc21
InChIInChI=1S/C25H24N6O2S/c1-5-33-21(32)10-20-24-30-29-16(4)31(24)25-22(14(2)15(3)34-25)23(28-20)18-8-6-17(7-9-18)19-11-26-13-27-12-19/h6-9,11-13,20H,5,10H2,1-4H3/t20-/m0/s1
InChIKeyOIULBYURVVMTHW-FQEVSTJZSA-N
MW472.57 g/mol
LogP4.56
Rot. Bonds5

About 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

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 (PubChem CID 90913817) has the molecular formula C25H24N6O2S and a molecular weight of 472.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID90913817
Molecular FormulaC25H24N6O2S
Molecular Weight472.57 g/mol
Exact Mass472.17
IUPAC Nameethyl 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
SMILESCCOC(=O)C[C@@H]1N=C(c2ccc(-c3cncnc3)cc2)c2c(sc(C)c2C)-n2c(C)nnc21
InChIInChI=1S/C25H24N6O2S/c1-5-33-21(32)10-20-24-30-29-16(4)31(24)25-22(14(2)15(3)34-25)23(28-20)18-8-6-17(7-9-18)19-11-26-13-27-12-19/h6-9,11-13,20H,5,10H2,1-4H3/t20-/m0/s1
InChIKeyOIULBYURVVMTHW-FQEVSTJZSA-N
XLogP4.56
TPSA95.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
6-hydroxyhexyl 2-[4,5,13-trimethyl-7-(4-methylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
CID 163722802
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
tert-butyl 2-[7-[4-(4-aminophenyl)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 177092983
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
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
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
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
propan-2-yl 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 127026883

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C[C@@H]1N=C(c2ccc(-c3cncnc3)cc2)c2c(sc(C)c2C)-n2c(C)nnc21.
What is the InChIKey of 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?
The InChIKey is OIULBYURVVMTHW-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H24N6O2S/c1-5-33-21(32)10-20-24-30-29-16(4)31(24)25-22(14(2)15(3)34-25)23(28-20)18-8-6-17(7-9-18)19-11-26-13-27-12-19/h6-9,11-13,20H,5,10H2,1-4H3/t20-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 472.57 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90913817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).