methyl (2S)-2-[(8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]butanoate

C22H26N4O3S2 — CID 1419874

IUPACmethyl (2S)-2-[(8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]butanoate
SMILESCC[C@H](Sc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3)C(=O)OC
InChIInChI=1S/C22H26N4O3S2/c1-3-15(22(27)28-2)30-21-18-17(23-12-24-21)16-13-6-4-5-7-14(13)19(25-20(16)31-18)26-8-10-29-11-9-26/h12,15H,3-11H2,1-2H3/t15-/m0/s1
InChIKeyDYYQZNFMUYHXRF-HNNXBMFYSA-N
MW458.61 g/mol
LogP4.00
Rot. Bonds5

About methyl (2S)-2-[(8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]butanoate

methyl (2S)-2-[(8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]butanoate (PubChem CID 1419874) has the molecular formula C22H26N4O3S2 and a molecular weight of 458.61 g/mol. Its IUPAC name is methyl (2S)-2-[(8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]butanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]butanoate
PubChem CID1419874
Molecular FormulaC22H26N4O3S2
Molecular Weight458.61 g/mol
Exact Mass458.14
IUPAC Namemethyl (2S)-2-[(8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]butanoate
SMILESCC[C@H](Sc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3)C(=O)OC
InChIInChI=1S/C22H26N4O3S2/c1-3-15(22(27)28-2)30-21-18-17(23-12-24-21)16-13-6-4-5-7-14(13)19(25-20(16)31-18)26-8-10-29-11-9-26/h12,15H,3-11H2,1-2H3/t15-/m0/s1
InChIKeyDYYQZNFMUYHXRF-HNNXBMFYSA-N
XLogP4.00
TPSA77.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl (2S)-2-[(8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]butanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]butanoate?
The IUPAC name of methyl (2S)-2-[(8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]butanoate (CID 1419874) is methyl (2S)-2-[(8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]butanoate.
What is the SMILES notation for methyl (2S)-2-[(8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]butanoate?
The canonical SMILES for methyl (2S)-2-[(8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]butanoate is CC[C@H](Sc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[(8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]butanoate?
The InChIKey is DYYQZNFMUYHXRF-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H26N4O3S2/c1-3-15(22(27)28-2)30-21-18-17(23-12-24-21)16-13-6-4-5-7-14(13)19(25-20(16)31-18)26-8-10-29-11-9-26/h12,15H,3-11H2,1-2H3/t15-/m0/s1.
What are the key properties of methyl (2S)-2-[(8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]butanoate?
methyl (2S)-2-[(8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]butanoate has a molecular weight of 458.61 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]butanoate is sourced from PubChem (CID 1419874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).