9-thia-7-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene

C19H11NS — CID 134850479

IUPAC9-thia-7-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene
SMILESc1ccc2c(c1)ccc1c2ccc2sc3ncccc3c21
InChIInChI=1S/C19H11NS/c1-2-5-13-12(4-1)7-8-15-14(13)9-10-17-18(15)16-6-3-11-20-19(16)21-17/h1-11H
InChIKeyQHJDYMKLULFZRC-UHFFFAOYSA-N
MW285.37 g/mol
LogP5.76
Rot. Bonds

About 9-thia-7-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene

9-thia-7-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene (PubChem CID 134850479) has the molecular formula C19H11NS and a molecular weight of 285.37 g/mol. Its IUPAC name is 9-thia-7-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene.

Molecular Properties

Compound Name9-thia-7-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene
PubChem CID134850479
Molecular FormulaC19H11NS
Molecular Weight285.37 g/mol
Exact Mass285.06
IUPAC Name9-thia-7-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene
SMILESc1ccc2c(c1)ccc1c2ccc2sc3ncccc3c21
InChIInChI=1S/C19H11NS/c1-2-5-13-12(4-1)7-8-15-14(13)9-10-17-18(15)16-6-3-11-20-19(16)21-17/h1-11H
InChIKeyQHJDYMKLULFZRC-UHFFFAOYSA-N
XLogP5.76
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.37
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 9-thia-7-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene with MolForge

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Related Compounds

N-(4-chrysen-3-ylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[2,3-b]pyridin-5-amine
CID 168737797
N-(4-chrysen-2-ylphenyl)-N-phenyl-[1]benzothiolo[2,3-b]pyridin-5-amine
CID 163889464
14-triphenylen-2-yl-9-thia-7,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 138639783
16-methyl-9-thia-7,14,16,23-tetrazahexacyclo[11.10.0.02,10.03,8.015,23.017,22]tricosa-1(13),2(10),3(8),4,6,11,14,17,19,21-decaene
CID 155082216
N-naphthalen-2-yl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-b]pyridin-6-amine
CID 168737841
5-isoquinolin-3-yl-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
CID 168745971
[1]benzothiolo[2,3-h]isoquinoline
CID 14871970
14-methyl-9-thia-7,14,16,23-tetrazahexacyclo[11.10.0.02,10.03,8.015,23.017,22]tricosa-1(13),2(10),3(8),4,6,11,15,17,19,21-decaene
CID 155082136
chrysene;iron
CID 157379031
N-(4-chrysen-2-ylphenyl)-N-phenyl-[1]benzothiolo[2,3-b]pyridin-8-amine
CID 168738041
5-[10-[4-[N-([1]benzothiolo[2,3-b]pyridin-7-yl)anilino]phenyl]benzo[g]phenanthren-3-yl]-N-(4-chrysen-2-ylphenyl)-N-phenyl-[1]benzothiolo[2,3-b]pyridin-8-amine
CID 163740260
N-(4-naphthalen-1-ylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[2,3-b]pyridin-7-amine
CID 168737775

Frequently Asked Questions

What is the IUPAC name of 9-thia-7-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene?
The IUPAC name of 9-thia-7-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene (CID 134850479) is 9-thia-7-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene.
What is the SMILES notation for 9-thia-7-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene?
The canonical SMILES for 9-thia-7-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene is c1ccc2c(c1)ccc1c2ccc2sc3ncccc3c21.
What is the InChIKey of 9-thia-7-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene?
The InChIKey is QHJDYMKLULFZRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11NS/c1-2-5-13-12(4-1)7-8-15-14(13)9-10-17-18(15)16-6-3-11-20-19(16)21-17/h1-11H.
What are the key properties of 9-thia-7-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene?
9-thia-7-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene has a molecular weight of 285.37 g/mol, XLogP of 5.76, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-thia-7-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene is sourced from PubChem (CID 134850479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).