N-[2-[(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)sulfanyl]phenyl]acetamide

C20H13NO4S — CID 4520522

IUPACN-[2-[(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)sulfanyl]phenyl]acetamide
SMILESCC(=O)Nc1ccccc1Sc1ccc2c3c(cccc13)C(=O)OC2=O
InChIInChI=1S/C20H13NO4S/c1-11(22)21-15-7-2-3-8-17(15)26-16-10-9-14-18-12(16)5-4-6-13(18)19(23)25-20(14)24/h2-10H,1H3,(H,21,22)
InChIKeyXZGBLFZKWLZDPF-UHFFFAOYSA-N
MW363.39 g/mol
LogP4.26
Rot. Bonds3

About N-[2-[(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)sulfanyl]phenyl]acetamide

N-[2-[(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)sulfanyl]phenyl]acetamide (PubChem CID 4520522) has the molecular formula C20H13NO4S and a molecular weight of 363.39 g/mol. Its IUPAC name is N-[2-[(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)sulfanyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[2-[(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)sulfanyl]phenyl]acetamide
PubChem CID4520522
Molecular FormulaC20H13NO4S
Molecular Weight363.39 g/mol
Exact Mass363.06
IUPAC NameN-[2-[(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)sulfanyl]phenyl]acetamide
SMILESCC(=O)Nc1ccccc1Sc1ccc2c3c(cccc13)C(=O)OC2=O
InChIInChI=1S/C20H13NO4S/c1-11(22)21-15-7-2-3-8-17(15)26-16-10-9-14-18-12(16)5-4-6-13(18)19(23)25-20(14)24/h2-10H,1H3,(H,21,22)
InChIKeyXZGBLFZKWLZDPF-UHFFFAOYSA-N
XLogP4.26
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)sulfanyl]phenyl]acetamide?
The IUPAC name of N-[2-[(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)sulfanyl]phenyl]acetamide (CID 4520522) is N-[2-[(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)sulfanyl]phenyl]acetamide.
What is the SMILES notation for N-[2-[(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)sulfanyl]phenyl]acetamide?
The canonical SMILES for N-[2-[(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)sulfanyl]phenyl]acetamide is CC(=O)Nc1ccccc1Sc1ccc2c3c(cccc13)C(=O)OC2=O.
What is the InChIKey of N-[2-[(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)sulfanyl]phenyl]acetamide?
The InChIKey is XZGBLFZKWLZDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13NO4S/c1-11(22)21-15-7-2-3-8-17(15)26-16-10-9-14-18-12(16)5-4-6-13(18)19(23)25-20(14)24/h2-10H,1H3,(H,21,22).
What are the key properties of N-[2-[(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)sulfanyl]phenyl]acetamide?
N-[2-[(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)sulfanyl]phenyl]acetamide has a molecular weight of 363.39 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)sulfanyl]phenyl]acetamide is sourced from PubChem (CID 4520522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).