ethyl 2-[(18,18-dimethyl-14-morpholin-4-yl-17-oxa-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaen-6-yl)sulfanyl]acetate

C23H26N6O4S2 — CID 2956953

IUPACethyl 2-[(18,18-dimethyl-14-morpholin-4-yl-17-oxa-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaen-6-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc2c3sc4nc(N5CCOCC5)c5c(c4c3ncn12)CC(C)(C)OC5
InChIInChI=1S/C23H26N6O4S2/c1-4-32-15(30)11-34-22-27-26-20-18-17(24-12-29(20)22)16-13-9-23(2,3)33-10-14(13)19(25-21(16)35-18)28-5-7-31-8-6-28/h12H,4-11H2,1-3H3
InChIKeyJQVIBAQHBJTMGZ-UHFFFAOYSA-N
MW514.63 g/mol
LogP3.23
Rot. Bonds5

About ethyl 2-[(18,18-dimethyl-14-morpholin-4-yl-17-oxa-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaen-6-yl)sulfanyl]acetate

ethyl 2-[(18,18-dimethyl-14-morpholin-4-yl-17-oxa-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaen-6-yl)sulfanyl]acetate (PubChem CID 2956953) has the molecular formula C23H26N6O4S2 and a molecular weight of 514.63 g/mol. Its IUPAC name is ethyl 2-[(18,18-dimethyl-14-morpholin-4-yl-17-oxa-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaen-6-yl)sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(18,18-dimethyl-14-morpholin-4-yl-17-oxa-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaen-6-yl)sulfanyl]acetate
PubChem CID2956953
Molecular FormulaC23H26N6O4S2
Molecular Weight514.63 g/mol
Exact Mass514.15
IUPAC Nameethyl 2-[(18,18-dimethyl-14-morpholin-4-yl-17-oxa-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaen-6-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc2c3sc4nc(N5CCOCC5)c5c(c4c3ncn12)CC(C)(C)OC5
InChIInChI=1S/C23H26N6O4S2/c1-4-32-15(30)11-34-22-27-26-20-18-17(24-12-29(20)22)16-13-9-23(2,3)33-10-14(13)19(25-21(16)35-18)28-5-7-31-8-6-28/h12H,4-11H2,1-3H3
InChIKeyJQVIBAQHBJTMGZ-UHFFFAOYSA-N
XLogP3.23
TPSA103.97 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.63
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze ethyl 2-[(18,18-dimethyl-14-morpholin-4-yl-17-oxa-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaen-6-yl)sulfanyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(18,18-dimethyl-14-morpholin-4-yl-17-oxa-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaen-6-yl)sulfanyl]acetate?
The IUPAC name of ethyl 2-[(18,18-dimethyl-14-morpholin-4-yl-17-oxa-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaen-6-yl)sulfanyl]acetate (CID 2956953) is ethyl 2-[(18,18-dimethyl-14-morpholin-4-yl-17-oxa-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaen-6-yl)sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(18,18-dimethyl-14-morpholin-4-yl-17-oxa-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaen-6-yl)sulfanyl]acetate?
The canonical SMILES for ethyl 2-[(18,18-dimethyl-14-morpholin-4-yl-17-oxa-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaen-6-yl)sulfanyl]acetate is CCOC(=O)CSc1nnc2c3sc4nc(N5CCOCC5)c5c(c4c3ncn12)CC(C)(C)OC5.
What is the InChIKey of ethyl 2-[(18,18-dimethyl-14-morpholin-4-yl-17-oxa-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaen-6-yl)sulfanyl]acetate?
The InChIKey is JQVIBAQHBJTMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O4S2/c1-4-32-15(30)11-34-22-27-26-20-18-17(24-12-29(20)22)16-13-9-23(2,3)33-10-14(13)19(25-21(16)35-18)28-5-7-31-8-6-28/h12H,4-11H2,1-3H3.
What are the key properties of ethyl 2-[(18,18-dimethyl-14-morpholin-4-yl-17-oxa-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaen-6-yl)sulfanyl]acetate?
ethyl 2-[(18,18-dimethyl-14-morpholin-4-yl-17-oxa-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaen-6-yl)sulfanyl]acetate has a molecular weight of 514.63 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(18,18-dimethyl-14-morpholin-4-yl-17-oxa-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaen-6-yl)sulfanyl]acetate is sourced from PubChem (CID 2956953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).