2-[(5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-yl)sulfanyl]-1-phenylethanone

C22H19N3O2S2 — CID 1079793

IUPAC2-[(5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-yl)sulfanyl]-1-phenylethanone
SMILESCC1(C)Cc2nc3sc4c(SCC(=O)c5ccccc5)ncnc4c3cc2CO1
InChIInChI=1S/C22H19N3O2S2/c1-22(2)9-16-14(10-27-22)8-15-18-19(29-20(15)25-16)21(24-12-23-18)28-11-17(26)13-6-4-3-5-7-13/h3-8,12H,9-11H2,1-2H3
InChIKeyUNWCZQQYVXOXJT-UHFFFAOYSA-N
MW421.55 g/mol
LogP5.07
Rot. Bonds4

About 2-[(5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-yl)sulfanyl]-1-phenylethanone

2-[(5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-yl)sulfanyl]-1-phenylethanone (PubChem CID 1079793) has the molecular formula C22H19N3O2S2 and a molecular weight of 421.55 g/mol. Its IUPAC name is 2-[(5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-yl)sulfanyl]-1-phenylethanone.

Molecular Properties

Compound Name2-[(5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-yl)sulfanyl]-1-phenylethanone
PubChem CID1079793
Molecular FormulaC22H19N3O2S2
Molecular Weight421.55 g/mol
Exact Mass421.09
IUPAC Name2-[(5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-yl)sulfanyl]-1-phenylethanone
SMILESCC1(C)Cc2nc3sc4c(SCC(=O)c5ccccc5)ncnc4c3cc2CO1
InChIInChI=1S/C22H19N3O2S2/c1-22(2)9-16-14(10-27-22)8-15-18-19(29-20(15)25-16)21(24-12-23-18)28-11-17(26)13-6-4-3-5-7-13/h3-8,12H,9-11H2,1-2H3
InChIKeyUNWCZQQYVXOXJT-UHFFFAOYSA-N
XLogP5.07
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.55
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[(5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-yl)sulfanyl]-1-phenylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-yl)sulfanyl]-1-phenylethanone?
The IUPAC name of 2-[(5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-yl)sulfanyl]-1-phenylethanone (CID 1079793) is 2-[(5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-yl)sulfanyl]-1-phenylethanone.
What is the SMILES notation for 2-[(5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-yl)sulfanyl]-1-phenylethanone?
The canonical SMILES for 2-[(5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-yl)sulfanyl]-1-phenylethanone is CC1(C)Cc2nc3sc4c(SCC(=O)c5ccccc5)ncnc4c3cc2CO1.
What is the InChIKey of 2-[(5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-yl)sulfanyl]-1-phenylethanone?
The InChIKey is UNWCZQQYVXOXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O2S2/c1-22(2)9-16-14(10-27-22)8-15-18-19(29-20(15)25-16)21(24-12-23-18)28-11-17(26)13-6-4-3-5-7-13/h3-8,12H,9-11H2,1-2H3.
What are the key properties of 2-[(5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-yl)sulfanyl]-1-phenylethanone?
2-[(5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-yl)sulfanyl]-1-phenylethanone has a molecular weight of 421.55 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-yl)sulfanyl]-1-phenylethanone is sourced from PubChem (CID 1079793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).