6-ethyl-16-methoxy-5-thia-3,10,20-triazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),6,14(19),15,17-heptaen-9-one

C19H17N3O2S — CID 1377905

IUPAC6-ethyl-16-methoxy-5-thia-3,10,20-triazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),6,14(19),15,17-heptaen-9-one
SMILESCCc1cc2c(=O)n3c(nc2s1)-c1[nH]c2ccc(OC)cc2c1CC3
InChIInChI=1S/C19H17N3O2S/c1-3-11-9-14-18(25-11)21-17-16-12(6-7-22(17)19(14)23)13-8-10(24-2)4-5-15(13)20-16/h4-5,8-9,20H,3,6-7H2,1-2H3
InChIKeyWHWPYHHVMOJZSV-UHFFFAOYSA-N
MW351.43 g/mol
LogP3.73
Rot. Bonds2

About 6-ethyl-16-methoxy-5-thia-3,10,20-triazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),6,14(19),15,17-heptaen-9-one

6-ethyl-16-methoxy-5-thia-3,10,20-triazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),6,14(19),15,17-heptaen-9-one (PubChem CID 1377905) has the molecular formula C19H17N3O2S and a molecular weight of 351.43 g/mol. Its IUPAC name is 6-ethyl-16-methoxy-5-thia-3,10,20-triazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),6,14(19),15,17-heptaen-9-one.

Molecular Properties

Compound Name6-ethyl-16-methoxy-5-thia-3,10,20-triazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),6,14(19),15,17-heptaen-9-one
PubChem CID1377905
Molecular FormulaC19H17N3O2S
Molecular Weight351.43 g/mol
Exact Mass351.10
IUPAC Name6-ethyl-16-methoxy-5-thia-3,10,20-triazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),6,14(19),15,17-heptaen-9-one
SMILESCCc1cc2c(=O)n3c(nc2s1)-c1[nH]c2ccc(OC)cc2c1CC3
InChIInChI=1S/C19H17N3O2S/c1-3-11-9-14-18(25-11)21-17-16-12(6-7-22(17)19(14)23)13-8-10(24-2)4-5-15(13)20-16/h4-5,8-9,20H,3,6-7H2,1-2H3
InChIKeyWHWPYHHVMOJZSV-UHFFFAOYSA-N
XLogP3.73
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 6-ethyl-16-methoxy-5-thia-3,10,20-triazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),6,14(19),15,17-heptaen-9-one 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 6-ethyl-16-methoxy-5-thia-3,10,20-triazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),6,14(19),15,17-heptaen-9-one?
The IUPAC name of 6-ethyl-16-methoxy-5-thia-3,10,20-triazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),6,14(19),15,17-heptaen-9-one (CID 1377905) is 6-ethyl-16-methoxy-5-thia-3,10,20-triazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),6,14(19),15,17-heptaen-9-one.
What is the SMILES notation for 6-ethyl-16-methoxy-5-thia-3,10,20-triazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),6,14(19),15,17-heptaen-9-one?
The canonical SMILES for 6-ethyl-16-methoxy-5-thia-3,10,20-triazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),6,14(19),15,17-heptaen-9-one is CCc1cc2c(=O)n3c(nc2s1)-c1[nH]c2ccc(OC)cc2c1CC3.
What is the InChIKey of 6-ethyl-16-methoxy-5-thia-3,10,20-triazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),6,14(19),15,17-heptaen-9-one?
The InChIKey is WHWPYHHVMOJZSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2S/c1-3-11-9-14-18(25-11)21-17-16-12(6-7-22(17)19(14)23)13-8-10(24-2)4-5-15(13)20-16/h4-5,8-9,20H,3,6-7H2,1-2H3.
What are the key properties of 6-ethyl-16-methoxy-5-thia-3,10,20-triazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),6,14(19),15,17-heptaen-9-one?
6-ethyl-16-methoxy-5-thia-3,10,20-triazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),6,14(19),15,17-heptaen-9-one has a molecular weight of 351.43 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-16-methoxy-5-thia-3,10,20-triazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),6,14(19),15,17-heptaen-9-one is sourced from PubChem (CID 1377905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).