pentyl 2-[(15,15-dimethyl-16-oxa-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-yl)sulfanyl]acetate

C20H24N6O3S2 — CID 2000410

IUPACpentyl 2-[(15,15-dimethyl-16-oxa-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-yl)sulfanyl]acetate
SMILESCCCCCOC(=O)CSc1nnc2n3ncnc3c3c4c(sc3n12)COC(C)(C)C4
InChIInChI=1S/C20H24N6O3S2/c1-4-5-6-7-28-14(27)10-30-19-24-23-18-25(19)17-15(16-21-11-22-26(16)18)12-8-20(2,3)29-9-13(12)31-17/h11H,4-10H2,1-3H3
InChIKeyLDGMKSJIZRNQJT-UHFFFAOYSA-N
MW460.59 g/mol
LogP3.66
Rot. Bonds7

About pentyl 2-[(15,15-dimethyl-16-oxa-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-yl)sulfanyl]acetate

pentyl 2-[(15,15-dimethyl-16-oxa-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-yl)sulfanyl]acetate (PubChem CID 2000410) has the molecular formula C20H24N6O3S2 and a molecular weight of 460.59 g/mol. Its IUPAC name is pentyl 2-[(15,15-dimethyl-16-oxa-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Namepentyl 2-[(15,15-dimethyl-16-oxa-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-yl)sulfanyl]acetate
PubChem CID2000410
Molecular FormulaC20H24N6O3S2
Molecular Weight460.59 g/mol
Exact Mass460.14
IUPAC Namepentyl 2-[(15,15-dimethyl-16-oxa-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-yl)sulfanyl]acetate
SMILESCCCCCOC(=O)CSc1nnc2n3ncnc3c3c4c(sc3n12)COC(C)(C)C4
InChIInChI=1S/C20H24N6O3S2/c1-4-5-6-7-28-14(27)10-30-19-24-23-18-25(19)17-15(16-21-11-22-26(16)18)12-8-20(2,3)29-9-13(12)31-17/h11H,4-10H2,1-3H3
InChIKeyLDGMKSJIZRNQJT-UHFFFAOYSA-N
XLogP3.66
TPSA95.91 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.59
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze pentyl 2-[(15,15-dimethyl-16-oxa-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-yl)sulfanyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of pentyl 2-[(15,15-dimethyl-16-oxa-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-yl)sulfanyl]acetate?
The IUPAC name of pentyl 2-[(15,15-dimethyl-16-oxa-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-yl)sulfanyl]acetate (CID 2000410) is pentyl 2-[(15,15-dimethyl-16-oxa-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-yl)sulfanyl]acetate.
What is the SMILES notation for pentyl 2-[(15,15-dimethyl-16-oxa-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-yl)sulfanyl]acetate?
The canonical SMILES for pentyl 2-[(15,15-dimethyl-16-oxa-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-yl)sulfanyl]acetate is CCCCCOC(=O)CSc1nnc2n3ncnc3c3c4c(sc3n12)COC(C)(C)C4.
What is the InChIKey of pentyl 2-[(15,15-dimethyl-16-oxa-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-yl)sulfanyl]acetate?
The InChIKey is LDGMKSJIZRNQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O3S2/c1-4-5-6-7-28-14(27)10-30-19-24-23-18-25(19)17-15(16-21-11-22-26(16)18)12-8-20(2,3)29-9-13(12)31-17/h11H,4-10H2,1-3H3.
What are the key properties of pentyl 2-[(15,15-dimethyl-16-oxa-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-yl)sulfanyl]acetate?
pentyl 2-[(15,15-dimethyl-16-oxa-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-yl)sulfanyl]acetate has a molecular weight of 460.59 g/mol, XLogP of 3.66, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-[(15,15-dimethyl-16-oxa-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-yl)sulfanyl]acetate is sourced from PubChem (CID 2000410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).