15-ethyl-3,8-bis[(4-methoxyphenyl)methylsulfanyl]-15-methyl-16-oxa-19-thia-2,4,5,7,9,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaene

C30H30N6O3S3 — CID 3526698

IUPAC15-ethyl-3,8-bis[(4-methoxyphenyl)methylsulfanyl]-15-methyl-16-oxa-19-thia-2,4,5,7,9,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaene
SMILESCCC1(C)Cc2c(sc3c2c2nnc(SCc4ccc(OC)cc4)n2c2nnc(SCc4ccc(OC)cc4)n32)CO1
InChIInChI=1S/C30H30N6O3S3/c1-5-30(2)14-22-23(15-39-30)42-26-24(22)25-31-33-28(40-16-18-6-10-20(37-3)11-7-18)35(25)27-32-34-29(36(26)27)41-17-19-8-12-21(38-4)13-9-19/h6-13H,5,14-17H2,1-4H3
InChIKeySKDMVCOXNBUITF-UHFFFAOYSA-N
MW618.81 g/mol
LogP6.83
Rot. Bonds9

About 15-ethyl-3,8-bis[(4-methoxyphenyl)methylsulfanyl]-15-methyl-16-oxa-19-thia-2,4,5,7,9,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaene

15-ethyl-3,8-bis[(4-methoxyphenyl)methylsulfanyl]-15-methyl-16-oxa-19-thia-2,4,5,7,9,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaene (PubChem CID 3526698) has the molecular formula C30H30N6O3S3 and a molecular weight of 618.81 g/mol. Its IUPAC name is 15-ethyl-3,8-bis[(4-methoxyphenyl)methylsulfanyl]-15-methyl-16-oxa-19-thia-2,4,5,7,9,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaene.

Molecular Properties

Compound Name15-ethyl-3,8-bis[(4-methoxyphenyl)methylsulfanyl]-15-methyl-16-oxa-19-thia-2,4,5,7,9,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaene
PubChem CID3526698
Molecular FormulaC30H30N6O3S3
Molecular Weight618.81 g/mol
Exact Mass618.15
IUPAC Name15-ethyl-3,8-bis[(4-methoxyphenyl)methylsulfanyl]-15-methyl-16-oxa-19-thia-2,4,5,7,9,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaene
SMILESCCC1(C)Cc2c(sc3c2c2nnc(SCc4ccc(OC)cc4)n2c2nnc(SCc4ccc(OC)cc4)n32)CO1
InChIInChI=1S/C30H30N6O3S3/c1-5-30(2)14-22-23(15-39-30)42-26-24(22)25-31-33-28(40-16-18-6-10-20(37-3)11-7-18)35(25)27-32-34-29(36(26)27)41-17-19-8-12-21(38-4)13-9-19/h6-13H,5,14-17H2,1-4H3
InChIKeySKDMVCOXNBUITF-UHFFFAOYSA-N
XLogP6.83
TPSA88.07 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500618.81
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 15-ethyl-3,8-bis[(4-methoxyphenyl)methylsulfanyl]-15-methyl-16-oxa-19-thia-2,4,5,7,9,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-ethyl-3,8-bis[(4-methoxyphenyl)methylsulfanyl]-15-methyl-16-oxa-19-thia-2,4,5,7,9,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaene?
The IUPAC name of 15-ethyl-3,8-bis[(4-methoxyphenyl)methylsulfanyl]-15-methyl-16-oxa-19-thia-2,4,5,7,9,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaene (CID 3526698) is 15-ethyl-3,8-bis[(4-methoxyphenyl)methylsulfanyl]-15-methyl-16-oxa-19-thia-2,4,5,7,9,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaene.
What is the SMILES notation for 15-ethyl-3,8-bis[(4-methoxyphenyl)methylsulfanyl]-15-methyl-16-oxa-19-thia-2,4,5,7,9,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaene?
The canonical SMILES for 15-ethyl-3,8-bis[(4-methoxyphenyl)methylsulfanyl]-15-methyl-16-oxa-19-thia-2,4,5,7,9,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaene is CCC1(C)Cc2c(sc3c2c2nnc(SCc4ccc(OC)cc4)n2c2nnc(SCc4ccc(OC)cc4)n32)CO1.
What is the InChIKey of 15-ethyl-3,8-bis[(4-methoxyphenyl)methylsulfanyl]-15-methyl-16-oxa-19-thia-2,4,5,7,9,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaene?
The InChIKey is SKDMVCOXNBUITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O3S3/c1-5-30(2)14-22-23(15-39-30)42-26-24(22)25-31-33-28(40-16-18-6-10-20(37-3)11-7-18)35(25)27-32-34-29(36(26)27)41-17-19-8-12-21(38-4)13-9-19/h6-13H,5,14-17H2,1-4H3.
What are the key properties of 15-ethyl-3,8-bis[(4-methoxyphenyl)methylsulfanyl]-15-methyl-16-oxa-19-thia-2,4,5,7,9,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaene?
15-ethyl-3,8-bis[(4-methoxyphenyl)methylsulfanyl]-15-methyl-16-oxa-19-thia-2,4,5,7,9,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaene has a molecular weight of 618.81 g/mol, XLogP of 6.83, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 15-ethyl-3,8-bis[(4-methoxyphenyl)methylsulfanyl]-15-methyl-16-oxa-19-thia-2,4,5,7,9,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaene is sourced from PubChem (CID 3526698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).