11-(4-nitrophenyl)-20-oxa-5-thia-3,8,12-triazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2(10),3,6,11,14,16,18-octaen-9-one

C21H10N4O4S — CID 132517705

IUPAC11-(4-nitrophenyl)-20-oxa-5-thia-3,8,12-triazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2(10),3,6,11,14,16,18-octaen-9-one
SMILESO=c1c2c(-c3ccc([N+](=O)[O-])cc3)nc3c4ccccc4oc3c2nc2sccn12
InChIInChI=1S/C21H10N4O4S/c26-20-15-16(11-5-7-12(8-6-11)25(27)28)22-17-13-3-1-2-4-14(13)29-19(17)18(15)23-21-24(20)9-10-30-21/h1-10H
InChIKeyNWGIRNGOPVNFLI-UHFFFAOYSA-N
MW414.40 g/mol
LogP4.78
Rot. Bonds2

About 11-(4-nitrophenyl)-20-oxa-5-thia-3,8,12-triazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2(10),3,6,11,14,16,18-octaen-9-one

11-(4-nitrophenyl)-20-oxa-5-thia-3,8,12-triazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2(10),3,6,11,14,16,18-octaen-9-one (PubChem CID 132517705) has the molecular formula C21H10N4O4S and a molecular weight of 414.40 g/mol. Its IUPAC name is 11-(4-nitrophenyl)-20-oxa-5-thia-3,8,12-triazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2(10),3,6,11,14,16,18-octaen-9-one.

Molecular Properties

Compound Name11-(4-nitrophenyl)-20-oxa-5-thia-3,8,12-triazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2(10),3,6,11,14,16,18-octaen-9-one
PubChem CID132517705
Molecular FormulaC21H10N4O4S
Molecular Weight414.40 g/mol
Exact Mass414.04
IUPAC Name11-(4-nitrophenyl)-20-oxa-5-thia-3,8,12-triazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2(10),3,6,11,14,16,18-octaen-9-one
SMILESO=c1c2c(-c3ccc([N+](=O)[O-])cc3)nc3c4ccccc4oc3c2nc2sccn12
InChIInChI=1S/C21H10N4O4S/c26-20-15-16(11-5-7-12(8-6-11)25(27)28)22-17-13-3-1-2-4-14(13)29-19(17)18(15)23-21-24(20)9-10-30-21/h1-10H
InChIKeyNWGIRNGOPVNFLI-UHFFFAOYSA-N
XLogP4.78
TPSA103.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.40
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 11-(4-nitrophenyl)-20-oxa-5-thia-3,8,12-triazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2(10),3,6,11,14,16,18-octaen-9-one?
The IUPAC name of 11-(4-nitrophenyl)-20-oxa-5-thia-3,8,12-triazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2(10),3,6,11,14,16,18-octaen-9-one (CID 132517705) is 11-(4-nitrophenyl)-20-oxa-5-thia-3,8,12-triazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2(10),3,6,11,14,16,18-octaen-9-one.
What is the SMILES notation for 11-(4-nitrophenyl)-20-oxa-5-thia-3,8,12-triazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2(10),3,6,11,14,16,18-octaen-9-one?
The canonical SMILES for 11-(4-nitrophenyl)-20-oxa-5-thia-3,8,12-triazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2(10),3,6,11,14,16,18-octaen-9-one is O=c1c2c(-c3ccc([N+](=O)[O-])cc3)nc3c4ccccc4oc3c2nc2sccn12.
What is the InChIKey of 11-(4-nitrophenyl)-20-oxa-5-thia-3,8,12-triazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2(10),3,6,11,14,16,18-octaen-9-one?
The InChIKey is NWGIRNGOPVNFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H10N4O4S/c26-20-15-16(11-5-7-12(8-6-11)25(27)28)22-17-13-3-1-2-4-14(13)29-19(17)18(15)23-21-24(20)9-10-30-21/h1-10H.
What are the key properties of 11-(4-nitrophenyl)-20-oxa-5-thia-3,8,12-triazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2(10),3,6,11,14,16,18-octaen-9-one?
11-(4-nitrophenyl)-20-oxa-5-thia-3,8,12-triazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2(10),3,6,11,14,16,18-octaen-9-one has a molecular weight of 414.40 g/mol, XLogP of 4.78, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-nitrophenyl)-20-oxa-5-thia-3,8,12-triazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2(10),3,6,11,14,16,18-octaen-9-one is sourced from PubChem (CID 132517705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).