18-thia-15-azahexacyclo[12.11.0.03,12.04,9.017,25.019,24]pentacosa-1(25),2,4,6,8,10,12,14,16,19,21,23-dodecaene

C23H13NS — CID 640638

IUPAC18-thia-15-azahexacyclo[12.11.0.03,12.04,9.017,25.019,24]pentacosa-1(25),2,4,6,8,10,12,14,16,19,21,23-dodecaene
SMILESc1ccc2c(c1)ccc1cc3ncc4sc5ccccc5c4c3cc12
InChIInChI=1S/C23H13NS/c1-2-6-16-14(5-1)9-10-15-11-20-19(12-18(15)16)23-17-7-3-4-8-21(17)25-22(23)13-24-20/h1-13H
InChIKeyPLTIWFUVXOAJKJ-UHFFFAOYSA-N
MW335.43 g/mol
LogP6.91
Rot. Bonds

About 18-thia-15-azahexacyclo[12.11.0.03,12.04,9.017,25.019,24]pentacosa-1(25),2,4,6,8,10,12,14,16,19,21,23-dodecaene

18-thia-15-azahexacyclo[12.11.0.03,12.04,9.017,25.019,24]pentacosa-1(25),2,4,6,8,10,12,14,16,19,21,23-dodecaene (PubChem CID 640638) has the molecular formula C23H13NS and a molecular weight of 335.43 g/mol. Its IUPAC name is 18-thia-15-azahexacyclo[12.11.0.03,12.04,9.017,25.019,24]pentacosa-1(25),2,4,6,8,10,12,14,16,19,21,23-dodecaene.

Molecular Properties

Compound Name18-thia-15-azahexacyclo[12.11.0.03,12.04,9.017,25.019,24]pentacosa-1(25),2,4,6,8,10,12,14,16,19,21,23-dodecaene
PubChem CID640638
Molecular FormulaC23H13NS
Molecular Weight335.43 g/mol
Exact Mass335.08
IUPAC Name18-thia-15-azahexacyclo[12.11.0.03,12.04,9.017,25.019,24]pentacosa-1(25),2,4,6,8,10,12,14,16,19,21,23-dodecaene
SMILESc1ccc2c(c1)ccc1cc3ncc4sc5ccccc5c4c3cc12
InChIInChI=1S/C23H13NS/c1-2-6-16-14(5-1)9-10-15-11-20-19(12-18(15)16)23-17-7-3-4-8-21(17)25-22(23)13-24-20/h1-13H
InChIKeyPLTIWFUVXOAJKJ-UHFFFAOYSA-N
XLogP6.91
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.43
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 18-thia-15-azahexacyclo[12.11.0.03,12.04,9.017,25.019,24]pentacosa-1(25),2,4,6,8,10,12,14,16,19,21,23-dodecaene with MolForge

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

Launch Full Analysis

Related Compounds

CID 10060170
CID 10060170
CID 273956
CID 273956
CID 627217
CID 627217
CID 278923
CID 278923
CID 10421743
CID 10421743
CID 44422505
CID 44422505
CID 46228089
CID 46228089
CID 122209508
CID 122209508
CID 164613356
CID 164613356
CID 164616310
CID 164616310
CID 164616393
CID 164616393
CID 164619334
CID 164619334

Frequently Asked Questions

What is the IUPAC name of 18-thia-15-azahexacyclo[12.11.0.03,12.04,9.017,25.019,24]pentacosa-1(25),2,4,6,8,10,12,14,16,19,21,23-dodecaene?
The IUPAC name of 18-thia-15-azahexacyclo[12.11.0.03,12.04,9.017,25.019,24]pentacosa-1(25),2,4,6,8,10,12,14,16,19,21,23-dodecaene (CID 640638) is 18-thia-15-azahexacyclo[12.11.0.03,12.04,9.017,25.019,24]pentacosa-1(25),2,4,6,8,10,12,14,16,19,21,23-dodecaene.
What is the SMILES notation for 18-thia-15-azahexacyclo[12.11.0.03,12.04,9.017,25.019,24]pentacosa-1(25),2,4,6,8,10,12,14,16,19,21,23-dodecaene?
The canonical SMILES for 18-thia-15-azahexacyclo[12.11.0.03,12.04,9.017,25.019,24]pentacosa-1(25),2,4,6,8,10,12,14,16,19,21,23-dodecaene is c1ccc2c(c1)ccc1cc3ncc4sc5ccccc5c4c3cc12.
What is the InChIKey of 18-thia-15-azahexacyclo[12.11.0.03,12.04,9.017,25.019,24]pentacosa-1(25),2,4,6,8,10,12,14,16,19,21,23-dodecaene?
The InChIKey is PLTIWFUVXOAJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13NS/c1-2-6-16-14(5-1)9-10-15-11-20-19(12-18(15)16)23-17-7-3-4-8-21(17)25-22(23)13-24-20/h1-13H.
What are the key properties of 18-thia-15-azahexacyclo[12.11.0.03,12.04,9.017,25.019,24]pentacosa-1(25),2,4,6,8,10,12,14,16,19,21,23-dodecaene?
18-thia-15-azahexacyclo[12.11.0.03,12.04,9.017,25.019,24]pentacosa-1(25),2,4,6,8,10,12,14,16,19,21,23-dodecaene has a molecular weight of 335.43 g/mol, XLogP of 6.91, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 18-thia-15-azahexacyclo[12.11.0.03,12.04,9.017,25.019,24]pentacosa-1(25),2,4,6,8,10,12,14,16,19,21,23-dodecaene is sourced from PubChem (CID 640638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).