24-chloro-9-thia-25-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene

C23H12ClNS — CID 126701981

IUPAC24-chloro-9-thia-25-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
SMILESClc1nc2c(c3ccccc13)c1ccccc1c1sc3ccccc3c21
InChIInChI=1S/C23H12ClNS/c24-23-16-10-4-2-8-14(16)19-13-7-1-3-9-15(13)22-20(21(19)25-23)17-11-5-6-12-18(17)26-22/h1-12H
InChIKeyWIIOTUOYQOIQNL-UHFFFAOYSA-N
MW369.88 g/mol
LogP7.56
Rot. Bonds

About 24-chloro-9-thia-25-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene

24-chloro-9-thia-25-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene (PubChem CID 126701981) has the molecular formula C23H12ClNS and a molecular weight of 369.88 g/mol. Its IUPAC name is 24-chloro-9-thia-25-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene.

Molecular Properties

Compound Name24-chloro-9-thia-25-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
PubChem CID126701981
Molecular FormulaC23H12ClNS
Molecular Weight369.88 g/mol
Exact Mass369.04
IUPAC Name24-chloro-9-thia-25-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
SMILESClc1nc2c(c3ccccc13)c1ccccc1c1sc3ccccc3c21
InChIInChI=1S/C23H12ClNS/c24-23-16-10-4-2-8-14(16)19-13-7-1-3-9-15(13)22-20(21(19)25-23)17-11-5-6-12-18(17)26-22/h1-12H
InChIKeyWIIOTUOYQOIQNL-UHFFFAOYSA-N
XLogP7.56
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.88
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 24-chloro-9-thia-25-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-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

15-chloro-3-thia-14-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 126702471
12-chloro-[1]benzothiolo[2,3-i]phenanthridine
CID 145067213
24-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-25-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
CID 126702219
19-chloro-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene
CID 90267086
9,23-dithiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene
CID 13284338
4-chloro-[1]benzothiolo[3,2-d]pyrimidine
CID 821835
3,26-dithiaheptacyclo[13.11.1.12,10.04,9.019,27.020,25.014,28]octacosa-1,4,6,8,10(28),11,13,15,17,19(27),20,22,24-tridecaene
CID 149009096
2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-amine
CID 130222145
10-bromo-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaene
CID 126720620
4-chloro-2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170212449
4-(2-chloro-6-fluorophenyl)-14-thia-3,5-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),4,7,9,11,15,17,19-nonaene
CID 25002608
4,12,19,27-tetrathiaoctacyclo[14.14.0.02,13.03,11.05,10.017,28.018,26.020,25]triaconta-1(16),2(13),3(11),5,7,9,14,17(28),18(26),20,22,24,29-tridecaene
CID 135033615

Frequently Asked Questions

What is the IUPAC name of 24-chloro-9-thia-25-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene?
The IUPAC name of 24-chloro-9-thia-25-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene (CID 126701981) is 24-chloro-9-thia-25-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene.
What is the SMILES notation for 24-chloro-9-thia-25-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene?
The canonical SMILES for 24-chloro-9-thia-25-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene is Clc1nc2c(c3ccccc13)c1ccccc1c1sc3ccccc3c21.
What is the InChIKey of 24-chloro-9-thia-25-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene?
The InChIKey is WIIOTUOYQOIQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12ClNS/c24-23-16-10-4-2-8-14(16)19-13-7-1-3-9-15(13)22-20(21(19)25-23)17-11-5-6-12-18(17)26-22/h1-12H.
What are the key properties of 24-chloro-9-thia-25-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene?
24-chloro-9-thia-25-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene has a molecular weight of 369.88 g/mol, XLogP of 7.56, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 24-chloro-9-thia-25-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene is sourced from PubChem (CID 126701981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).