N-(3-acetylphenyl)-12,14-dioxa-4-thia-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3(7),5,8,10,15-hexaene-5-carboxamide

C21H14N2O4S — CID 86763872

IUPACN-(3-acetylphenyl)-12,14-dioxa-4-thia-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3(7),5,8,10,15-hexaene-5-carboxamide
SMILESCC(=O)c1cccc(NC(=O)c2cc3cc4cc5c(cc4nc3s2)OCO5)c1
InChIInChI=1S/C21H14N2O4S/c1-11(24)12-3-2-4-15(6-12)22-20(25)19-8-14-5-13-7-17-18(27-10-26-17)9-16(13)23-21(14)28-19/h2-9H,10H2,1H3,(H,22,25)
InChIKeyYSOLTXIYBPCGLZ-UHFFFAOYSA-N
MW390.42 g/mol
LogP4.63
Rot. Bonds3

About N-(3-acetylphenyl)-12,14-dioxa-4-thia-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3(7),5,8,10,15-hexaene-5-carboxamide

N-(3-acetylphenyl)-12,14-dioxa-4-thia-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3(7),5,8,10,15-hexaene-5-carboxamide (PubChem CID 86763872) has the molecular formula C21H14N2O4S and a molecular weight of 390.42 g/mol. Its IUPAC name is N-(3-acetylphenyl)-12,14-dioxa-4-thia-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3(7),5,8,10,15-hexaene-5-carboxamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-12,14-dioxa-4-thia-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3(7),5,8,10,15-hexaene-5-carboxamide
PubChem CID86763872
Molecular FormulaC21H14N2O4S
Molecular Weight390.42 g/mol
Exact Mass390.07
IUPAC NameN-(3-acetylphenyl)-12,14-dioxa-4-thia-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3(7),5,8,10,15-hexaene-5-carboxamide
SMILESCC(=O)c1cccc(NC(=O)c2cc3cc4cc5c(cc4nc3s2)OCO5)c1
InChIInChI=1S/C21H14N2O4S/c1-11(24)12-3-2-4-15(6-12)22-20(25)19-8-14-5-13-7-17-18(27-10-26-17)9-16(13)23-21(14)28-19/h2-9H,10H2,1H3,(H,22,25)
InChIKeyYSOLTXIYBPCGLZ-UHFFFAOYSA-N
XLogP4.63
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(3-acetylphenyl)-12,14-dioxa-4-thia-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3(7),5,8,10,15-hexaene-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-12,14-dioxa-4-thia-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3(7),5,8,10,15-hexaene-5-carboxamide?
The IUPAC name of N-(3-acetylphenyl)-12,14-dioxa-4-thia-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3(7),5,8,10,15-hexaene-5-carboxamide (CID 86763872) is N-(3-acetylphenyl)-12,14-dioxa-4-thia-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3(7),5,8,10,15-hexaene-5-carboxamide.
What is the SMILES notation for N-(3-acetylphenyl)-12,14-dioxa-4-thia-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3(7),5,8,10,15-hexaene-5-carboxamide?
The canonical SMILES for N-(3-acetylphenyl)-12,14-dioxa-4-thia-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3(7),5,8,10,15-hexaene-5-carboxamide is CC(=O)c1cccc(NC(=O)c2cc3cc4cc5c(cc4nc3s2)OCO5)c1.
What is the InChIKey of N-(3-acetylphenyl)-12,14-dioxa-4-thia-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3(7),5,8,10,15-hexaene-5-carboxamide?
The InChIKey is YSOLTXIYBPCGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O4S/c1-11(24)12-3-2-4-15(6-12)22-20(25)19-8-14-5-13-7-17-18(27-10-26-17)9-16(13)23-21(14)28-19/h2-9H,10H2,1H3,(H,22,25).
What are the key properties of N-(3-acetylphenyl)-12,14-dioxa-4-thia-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3(7),5,8,10,15-hexaene-5-carboxamide?
N-(3-acetylphenyl)-12,14-dioxa-4-thia-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3(7),5,8,10,15-hexaene-5-carboxamide has a molecular weight of 390.42 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-12,14-dioxa-4-thia-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3(7),5,8,10,15-hexaene-5-carboxamide is sourced from PubChem (CID 86763872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).