6-chloro-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),3(11),4(9),5,7,14,16,18,20-nonaene-2,12-dione

C19H8ClNO2S — CID 177390115

IUPAC6-chloro-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),3(11),4(9),5,7,14,16,18,20-nonaene-2,12-dione
SMILESO=C1c2cnc3ccccc3c2C(=O)c2c1sc1ccc(Cl)cc21
InChIInChI=1S/C19H8ClNO2S/c20-9-5-6-14-11(7-9)16-18(23)15-10-3-1-2-4-13(10)21-8-12(15)17(22)19(16)24-14/h1-8H
InChIKeyAFNDIEMZPKRAAH-UHFFFAOYSA-N
MW349.80 g/mol
LogP4.88
Rot. Bonds

About 6-chloro-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),3(11),4(9),5,7,14,16,18,20-nonaene-2,12-dione

6-chloro-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),3(11),4(9),5,7,14,16,18,20-nonaene-2,12-dione (PubChem CID 177390115) has the molecular formula C19H8ClNO2S and a molecular weight of 349.80 g/mol. Its IUPAC name is 6-chloro-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),3(11),4(9),5,7,14,16,18,20-nonaene-2,12-dione.

Molecular Properties

Compound Name6-chloro-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),3(11),4(9),5,7,14,16,18,20-nonaene-2,12-dione
PubChem CID177390115
Molecular FormulaC19H8ClNO2S
Molecular Weight349.80 g/mol
Exact Mass349.00
IUPAC Name6-chloro-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),3(11),4(9),5,7,14,16,18,20-nonaene-2,12-dione
SMILESO=C1c2cnc3ccccc3c2C(=O)c2c1sc1ccc(Cl)cc21
InChIInChI=1S/C19H8ClNO2S/c20-9-5-6-14-11(7-9)16-18(23)15-10-3-1-2-4-13(10)21-8-12(15)17(22)19(16)24-14/h1-8H
InChIKeyAFNDIEMZPKRAAH-UHFFFAOYSA-N
XLogP4.88
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.80
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze 6-chloro-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),3(11),4(9),5,7,14,16,18,20-nonaene-2,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),3(11),4(9),5,7,14,16,18,20-nonaene-2,12-dione?
The IUPAC name of 6-chloro-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),3(11),4(9),5,7,14,16,18,20-nonaene-2,12-dione (CID 177390115) is 6-chloro-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),3(11),4(9),5,7,14,16,18,20-nonaene-2,12-dione.
What is the SMILES notation for 6-chloro-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),3(11),4(9),5,7,14,16,18,20-nonaene-2,12-dione?
The canonical SMILES for 6-chloro-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),3(11),4(9),5,7,14,16,18,20-nonaene-2,12-dione is O=C1c2cnc3ccccc3c2C(=O)c2c1sc1ccc(Cl)cc21.
What is the InChIKey of 6-chloro-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),3(11),4(9),5,7,14,16,18,20-nonaene-2,12-dione?
The InChIKey is AFNDIEMZPKRAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H8ClNO2S/c20-9-5-6-14-11(7-9)16-18(23)15-10-3-1-2-4-13(10)21-8-12(15)17(22)19(16)24-14/h1-8H.
What are the key properties of 6-chloro-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),3(11),4(9),5,7,14,16,18,20-nonaene-2,12-dione?
6-chloro-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),3(11),4(9),5,7,14,16,18,20-nonaene-2,12-dione has a molecular weight of 349.80 g/mol, XLogP of 4.88, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),3(11),4(9),5,7,14,16,18,20-nonaene-2,12-dione is sourced from PubChem (CID 177390115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).