8-(3,4,5-trimethoxyphenyl)-12,14-dioxa-5-thia-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one

C21H19NO6S — CID 18549638

IUPAC8-(3,4,5-trimethoxyphenyl)-12,14-dioxa-5-thia-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one
SMILESCOc1cc(C2C3=C(CSC3=O)Nc3cc4c(cc32)OCO4)cc(OC)c1OC
InChIInChI=1S/C21H19NO6S/c1-24-16-4-10(5-17(25-2)20(16)26-3)18-11-6-14-15(28-9-27-14)7-12(11)22-13-8-29-21(23)19(13)18/h4-7,18,22H,8-9H2,1-3H3
InChIKeyASYUFNBVTKSOKX-UHFFFAOYSA-N
MW413.45 g/mol
LogP3.53
Rot. Bonds4

About 8-(3,4,5-trimethoxyphenyl)-12,14-dioxa-5-thia-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one

8-(3,4,5-trimethoxyphenyl)-12,14-dioxa-5-thia-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one (PubChem CID 18549638) has the molecular formula C21H19NO6S and a molecular weight of 413.45 g/mol. Its IUPAC name is 8-(3,4,5-trimethoxyphenyl)-12,14-dioxa-5-thia-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one.

Molecular Properties

Compound Name8-(3,4,5-trimethoxyphenyl)-12,14-dioxa-5-thia-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one
PubChem CID18549638
Molecular FormulaC21H19NO6S
Molecular Weight413.45 g/mol
Exact Mass413.09
IUPAC Name8-(3,4,5-trimethoxyphenyl)-12,14-dioxa-5-thia-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one
SMILESCOc1cc(C2C3=C(CSC3=O)Nc3cc4c(cc32)OCO4)cc(OC)c1OC
InChIInChI=1S/C21H19NO6S/c1-24-16-4-10(5-17(25-2)20(16)26-3)18-11-6-14-15(28-9-27-14)7-12(11)22-13-8-29-21(23)19(13)18/h4-7,18,22H,8-9H2,1-3H3
InChIKeyASYUFNBVTKSOKX-UHFFFAOYSA-N
XLogP3.53
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 8-(3,4,5-trimethoxyphenyl)-12,14-dioxa-5-thia-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(3,4,5-trimethoxyphenyl)-12,14-dioxa-5-thia-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one?
The IUPAC name of 8-(3,4,5-trimethoxyphenyl)-12,14-dioxa-5-thia-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one (CID 18549638) is 8-(3,4,5-trimethoxyphenyl)-12,14-dioxa-5-thia-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one.
What is the SMILES notation for 8-(3,4,5-trimethoxyphenyl)-12,14-dioxa-5-thia-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one?
The canonical SMILES for 8-(3,4,5-trimethoxyphenyl)-12,14-dioxa-5-thia-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one is COc1cc(C2C3=C(CSC3=O)Nc3cc4c(cc32)OCO4)cc(OC)c1OC.
What is the InChIKey of 8-(3,4,5-trimethoxyphenyl)-12,14-dioxa-5-thia-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one?
The InChIKey is ASYUFNBVTKSOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO6S/c1-24-16-4-10(5-17(25-2)20(16)26-3)18-11-6-14-15(28-9-27-14)7-12(11)22-13-8-29-21(23)19(13)18/h4-7,18,22H,8-9H2,1-3H3.
What are the key properties of 8-(3,4,5-trimethoxyphenyl)-12,14-dioxa-5-thia-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one?
8-(3,4,5-trimethoxyphenyl)-12,14-dioxa-5-thia-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one has a molecular weight of 413.45 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,4,5-trimethoxyphenyl)-12,14-dioxa-5-thia-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one is sourced from PubChem (CID 18549638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).