N-(3-acetylphenyl)-4,7-dioxa-13-thia-11-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,8,10,12(16),14-hexaene-14-carboxamide

C22H16N2O4S — CID 86763873

IUPACN-(3-acetylphenyl)-4,7-dioxa-13-thia-11-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,8,10,12(16),14-hexaene-14-carboxamide
SMILESCC(=O)c1cccc(NC(=O)c2cc3cc4cc5c(cc4nc3s2)OCCO5)c1
InChIInChI=1S/C22H16N2O4S/c1-12(25)13-3-2-4-16(8-13)23-21(26)20-10-15-7-14-9-18-19(28-6-5-27-18)11-17(14)24-22(15)29-20/h2-4,7-11H,5-6H2,1H3,(H,23,26)
InChIKeyOKBGVXUVEXFWSK-UHFFFAOYSA-N
MW404.45 g/mol
LogP4.68
Rot. Bonds3

About N-(3-acetylphenyl)-4,7-dioxa-13-thia-11-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,8,10,12(16),14-hexaene-14-carboxamide

N-(3-acetylphenyl)-4,7-dioxa-13-thia-11-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,8,10,12(16),14-hexaene-14-carboxamide (PubChem CID 86763873) has the molecular formula C22H16N2O4S and a molecular weight of 404.45 g/mol. Its IUPAC name is N-(3-acetylphenyl)-4,7-dioxa-13-thia-11-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,8,10,12(16),14-hexaene-14-carboxamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-4,7-dioxa-13-thia-11-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,8,10,12(16),14-hexaene-14-carboxamide
PubChem CID86763873
Molecular FormulaC22H16N2O4S
Molecular Weight404.45 g/mol
Exact Mass404.08
IUPAC NameN-(3-acetylphenyl)-4,7-dioxa-13-thia-11-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,8,10,12(16),14-hexaene-14-carboxamide
SMILESCC(=O)c1cccc(NC(=O)c2cc3cc4cc5c(cc4nc3s2)OCCO5)c1
InChIInChI=1S/C22H16N2O4S/c1-12(25)13-3-2-4-16(8-13)23-21(26)20-10-15-7-14-9-18-19(28-6-5-27-18)11-17(14)24-22(15)29-20/h2-4,7-11H,5-6H2,1H3,(H,23,26)
InChIKeyOKBGVXUVEXFWSK-UHFFFAOYSA-N
XLogP4.68
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(3-acetylphenyl)-4,7-dioxa-13-thia-11-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,8,10,12(16),14-hexaene-14-carboxamide with MolForge

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Related Compounds

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CID 3207470
N-[2-(3,4-Dimethoxyphenyl)ethyl]-2-[(4-ethoxyphenyl)sulfanyl]quinoline-4-carboxamide
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CID 9551194
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CID 12004946
4-chloro-N-(3,4,5-trimethoxyphenyl)thieno[3,2-c]quinoline-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-4,7-dioxa-13-thia-11-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,8,10,12(16),14-hexaene-14-carboxamide?
The IUPAC name of N-(3-acetylphenyl)-4,7-dioxa-13-thia-11-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,8,10,12(16),14-hexaene-14-carboxamide (CID 86763873) is N-(3-acetylphenyl)-4,7-dioxa-13-thia-11-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,8,10,12(16),14-hexaene-14-carboxamide.
What is the SMILES notation for N-(3-acetylphenyl)-4,7-dioxa-13-thia-11-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,8,10,12(16),14-hexaene-14-carboxamide?
The canonical SMILES for N-(3-acetylphenyl)-4,7-dioxa-13-thia-11-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,8,10,12(16),14-hexaene-14-carboxamide is CC(=O)c1cccc(NC(=O)c2cc3cc4cc5c(cc4nc3s2)OCCO5)c1.
What is the InChIKey of N-(3-acetylphenyl)-4,7-dioxa-13-thia-11-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,8,10,12(16),14-hexaene-14-carboxamide?
The InChIKey is OKBGVXUVEXFWSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O4S/c1-12(25)13-3-2-4-16(8-13)23-21(26)20-10-15-7-14-9-18-19(28-6-5-27-18)11-17(14)24-22(15)29-20/h2-4,7-11H,5-6H2,1H3,(H,23,26).
What are the key properties of N-(3-acetylphenyl)-4,7-dioxa-13-thia-11-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,8,10,12(16),14-hexaene-14-carboxamide?
N-(3-acetylphenyl)-4,7-dioxa-13-thia-11-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,8,10,12(16),14-hexaene-14-carboxamide has a molecular weight of 404.45 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-4,7-dioxa-13-thia-11-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,8,10,12(16),14-hexaene-14-carboxamide is sourced from PubChem (CID 86763873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).