N-(3-acetylphenyl)-6-amino-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

C21H15N3O4S — CID 86763760

IUPACN-(3-acetylphenyl)-6-amino-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)c2sc3nc4cc5c(cc4cc3c2N)OCO5)c1
InChIInChI=1S/C21H15N3O4S/c1-10(25)11-3-2-4-13(5-11)23-20(26)19-18(22)14-6-12-7-16-17(28-9-27-16)8-15(12)24-21(14)29-19/h2-8H,9,22H2,1H3,(H,23,26)
InChIKeyREIJOAHBSNHWST-UHFFFAOYSA-N
MW405.44 g/mol
LogP4.22
Rot. Bonds3

About N-(3-acetylphenyl)-6-amino-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)-6-amino-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 86763760) has the molecular formula C21H15N3O4S and a molecular weight of 405.44 g/mol. Its IUPAC name is N-(3-acetylphenyl)-6-amino-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)-6-amino-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 CID86763760
Molecular FormulaC21H15N3O4S
Molecular Weight405.44 g/mol
Exact Mass405.08
IUPAC NameN-(3-acetylphenyl)-6-amino-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)c2sc3nc4cc5c(cc4cc3c2N)OCO5)c1
InChIInChI=1S/C21H15N3O4S/c1-10(25)11-3-2-4-13(5-11)23-20(26)19-18(22)14-6-12-7-16-17(28-9-27-16)8-15(12)24-21(14)29-19/h2-8H,9,22H2,1H3,(H,23,26)
InChIKeyREIJOAHBSNHWST-UHFFFAOYSA-N
XLogP4.22
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-(3-acetylphenyl)-6-amino-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)-6-amino-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)-6-amino-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 86763760) is N-(3-acetylphenyl)-6-amino-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)-6-amino-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)-6-amino-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)c2sc3nc4cc5c(cc4cc3c2N)OCO5)c1.
What is the InChIKey of N-(3-acetylphenyl)-6-amino-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 REIJOAHBSNHWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O4S/c1-10(25)11-3-2-4-13(5-11)23-20(26)19-18(22)14-6-12-7-16-17(28-9-27-16)8-15(12)24-21(14)29-19/h2-8H,9,22H2,1H3,(H,23,26).
What are the key properties of N-(3-acetylphenyl)-6-amino-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)-6-amino-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 405.44 g/mol, XLogP of 4.22, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-6-amino-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 86763760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).