7-methyl-3,3-dioxo-18-oxa-3λ6-thia-2-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),4(9),5,7,14(19),15,20-heptaen-17-one

C19H15NO4S — CID 135015567

IUPAC7-methyl-3,3-dioxo-18-oxa-3λ6-thia-2-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),4(9),5,7,14(19),15,20-heptaen-17-one
SMILESCc1ccc2c(c1)CC1Cc3c(ccc4oc(=O)ccc34)N1S2(=O)=O
InChIInChI=1S/C19H15NO4S/c1-11-2-6-18-12(8-11)9-13-10-15-14-3-7-19(21)24-17(14)5-4-16(15)20(13)25(18,22)23/h2-8,13H,9-10H2,1H3
InChIKeyOQJJVUKUFWEJGJ-UHFFFAOYSA-N
MW353.40 g/mol
LogP2.78
Rot. Bonds

About 7-methyl-3,3-dioxo-18-oxa-3λ6-thia-2-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),4(9),5,7,14(19),15,20-heptaen-17-one

7-methyl-3,3-dioxo-18-oxa-3λ6-thia-2-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),4(9),5,7,14(19),15,20-heptaen-17-one (PubChem CID 135015567) has the molecular formula C19H15NO4S and a molecular weight of 353.40 g/mol. Its IUPAC name is 7-methyl-3,3-dioxo-18-oxa-3λ6-thia-2-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),4(9),5,7,14(19),15,20-heptaen-17-one.

Molecular Properties

Compound Name7-methyl-3,3-dioxo-18-oxa-3λ6-thia-2-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),4(9),5,7,14(19),15,20-heptaen-17-one
PubChem CID135015567
Molecular FormulaC19H15NO4S
Molecular Weight353.40 g/mol
Exact Mass353.07
IUPAC Name7-methyl-3,3-dioxo-18-oxa-3λ6-thia-2-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),4(9),5,7,14(19),15,20-heptaen-17-one
SMILESCc1ccc2c(c1)CC1Cc3c(ccc4oc(=O)ccc34)N1S2(=O)=O
InChIInChI=1S/C19H15NO4S/c1-11-2-6-18-12(8-11)9-13-10-15-14-3-7-19(21)24-17(14)5-4-16(15)20(13)25(18,22)23/h2-8,13H,9-10H2,1H3
InChIKeyOQJJVUKUFWEJGJ-UHFFFAOYSA-N
XLogP2.78
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-methyl-3,3-dioxo-18-oxa-3λ6-thia-2-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),4(9),5,7,14(19),15,20-heptaen-17-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-methyl-3,3-dioxo-18-oxa-3λ6-thia-2-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),4(9),5,7,14(19),15,20-heptaen-17-one?
The IUPAC name of 7-methyl-3,3-dioxo-18-oxa-3λ6-thia-2-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),4(9),5,7,14(19),15,20-heptaen-17-one (CID 135015567) is 7-methyl-3,3-dioxo-18-oxa-3λ6-thia-2-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),4(9),5,7,14(19),15,20-heptaen-17-one.
What is the SMILES notation for 7-methyl-3,3-dioxo-18-oxa-3λ6-thia-2-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),4(9),5,7,14(19),15,20-heptaen-17-one?
The canonical SMILES for 7-methyl-3,3-dioxo-18-oxa-3λ6-thia-2-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),4(9),5,7,14(19),15,20-heptaen-17-one is Cc1ccc2c(c1)CC1Cc3c(ccc4oc(=O)ccc34)N1S2(=O)=O.
What is the InChIKey of 7-methyl-3,3-dioxo-18-oxa-3λ6-thia-2-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),4(9),5,7,14(19),15,20-heptaen-17-one?
The InChIKey is OQJJVUKUFWEJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO4S/c1-11-2-6-18-12(8-11)9-13-10-15-14-3-7-19(21)24-17(14)5-4-16(15)20(13)25(18,22)23/h2-8,13H,9-10H2,1H3.
What are the key properties of 7-methyl-3,3-dioxo-18-oxa-3λ6-thia-2-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),4(9),5,7,14(19),15,20-heptaen-17-one?
7-methyl-3,3-dioxo-18-oxa-3λ6-thia-2-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),4(9),5,7,14(19),15,20-heptaen-17-one has a molecular weight of 353.40 g/mol, XLogP of 2.78, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3,3-dioxo-18-oxa-3λ6-thia-2-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),4(9),5,7,14(19),15,20-heptaen-17-one is sourced from PubChem (CID 135015567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).