13-thiophen-3-yl-4,12,21-trioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-2(11),5,7,9,15,17,19-heptaen-3-one

C22H14O4S — CID 74340005

IUPAC13-thiophen-3-yl-4,12,21-trioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-2(11),5,7,9,15,17,19-heptaen-3-one
SMILESO=c1oc2ccccc2c2c1C1OC(c3ccsc3)(Cc3ccccc31)O2
InChIInChI=1S/C22H14O4S/c23-21-18-19-15-6-2-1-5-13(15)11-22(25-19,14-9-10-27-12-14)26-20(18)16-7-3-4-8-17(16)24-21/h1-10,12,19H,11H2
InChIKeySEGJAJKMRUZQIS-UHFFFAOYSA-N
MW374.42 g/mol
LogP4.76
Rot. Bonds1

About 13-thiophen-3-yl-4,12,21-trioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-2(11),5,7,9,15,17,19-heptaen-3-one

13-thiophen-3-yl-4,12,21-trioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-2(11),5,7,9,15,17,19-heptaen-3-one (PubChem CID 74340005) has the molecular formula C22H14O4S and a molecular weight of 374.42 g/mol. Its IUPAC name is 13-thiophen-3-yl-4,12,21-trioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-2(11),5,7,9,15,17,19-heptaen-3-one.

Molecular Properties

Compound Name13-thiophen-3-yl-4,12,21-trioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-2(11),5,7,9,15,17,19-heptaen-3-one
PubChem CID74340005
Molecular FormulaC22H14O4S
Molecular Weight374.42 g/mol
Exact Mass374.06
IUPAC Name13-thiophen-3-yl-4,12,21-trioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-2(11),5,7,9,15,17,19-heptaen-3-one
SMILESO=c1oc2ccccc2c2c1C1OC(c3ccsc3)(Cc3ccccc31)O2
InChIInChI=1S/C22H14O4S/c23-21-18-19-15-6-2-1-5-13(15)11-22(25-19,14-9-10-27-12-14)26-20(18)16-7-3-4-8-17(16)24-21/h1-10,12,19H,11H2
InChIKeySEGJAJKMRUZQIS-UHFFFAOYSA-N
XLogP4.76
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 13-thiophen-3-yl-4,12,21-trioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-2(11),5,7,9,15,17,19-heptaen-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-thiophen-3-yl-4,12,21-trioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-2(11),5,7,9,15,17,19-heptaen-3-one?
The IUPAC name of 13-thiophen-3-yl-4,12,21-trioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-2(11),5,7,9,15,17,19-heptaen-3-one (CID 74340005) is 13-thiophen-3-yl-4,12,21-trioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-2(11),5,7,9,15,17,19-heptaen-3-one.
What is the SMILES notation for 13-thiophen-3-yl-4,12,21-trioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-2(11),5,7,9,15,17,19-heptaen-3-one?
The canonical SMILES for 13-thiophen-3-yl-4,12,21-trioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-2(11),5,7,9,15,17,19-heptaen-3-one is O=c1oc2ccccc2c2c1C1OC(c3ccsc3)(Cc3ccccc31)O2.
What is the InChIKey of 13-thiophen-3-yl-4,12,21-trioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-2(11),5,7,9,15,17,19-heptaen-3-one?
The InChIKey is SEGJAJKMRUZQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14O4S/c23-21-18-19-15-6-2-1-5-13(15)11-22(25-19,14-9-10-27-12-14)26-20(18)16-7-3-4-8-17(16)24-21/h1-10,12,19H,11H2.
What are the key properties of 13-thiophen-3-yl-4,12,21-trioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-2(11),5,7,9,15,17,19-heptaen-3-one?
13-thiophen-3-yl-4,12,21-trioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-2(11),5,7,9,15,17,19-heptaen-3-one has a molecular weight of 374.42 g/mol, XLogP of 4.76, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-thiophen-3-yl-4,12,21-trioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-2(11),5,7,9,15,17,19-heptaen-3-one is sourced from PubChem (CID 74340005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).