18-chloro-23-thia-15,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17(22),18,20,24-dodecaene

C22H11ClN2S — CID 139337272

IUPAC18-chloro-23-thia-15,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17(22),18,20,24-dodecaene
SMILESClc1cccc2sc3nc4c5ccccc5c5ccccc5c4nc3c12
InChIInChI=1S/C22H11ClN2S/c23-16-10-5-11-17-18(16)21-22(26-17)25-20-15-9-4-2-7-13(15)12-6-1-3-8-14(12)19(20)24-21/h1-11H
InChIKeyOSTIDSOTBUNRAV-UHFFFAOYSA-N
MW370.86 g/mol
LogP6.96
Rot. Bonds

About 18-chloro-23-thia-15,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17(22),18,20,24-dodecaene

18-chloro-23-thia-15,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17(22),18,20,24-dodecaene (PubChem CID 139337272) has the molecular formula C22H11ClN2S and a molecular weight of 370.86 g/mol. Its IUPAC name is 18-chloro-23-thia-15,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17(22),18,20,24-dodecaene.

Molecular Properties

Compound Name18-chloro-23-thia-15,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17(22),18,20,24-dodecaene
PubChem CID139337272
Molecular FormulaC22H11ClN2S
Molecular Weight370.86 g/mol
Exact Mass370.03
IUPAC Name18-chloro-23-thia-15,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17(22),18,20,24-dodecaene
SMILESClc1cccc2sc3nc4c5ccccc5c5ccccc5c4nc3c12
InChIInChI=1S/C22H11ClN2S/c23-16-10-5-11-17-18(16)21-22(26-17)25-20-15-9-4-2-7-13(15)12-6-1-3-8-14(12)19(20)24-21/h1-11H
InChIKeyOSTIDSOTBUNRAV-UHFFFAOYSA-N
XLogP6.96
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.86
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 18-chloro-23-thia-15,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17(22),18,20,24-dodecaene with MolForge

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Related Compounds

7-chloro-[1]benzothiolo[3,2-b]quinoxaline
CID 156801307
11-chloronaphtho[2,1-b][1]benzothiole
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2,4,9-trichloro-[1]benzothiolo[3,2-d]pyrimidine
CID 146606356
9-chlorodibenzothiophen-4-ol
CID 166591681
21-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-23-thia-15,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17(22),18,20,24-dodecaene
CID 139337392
3,4-dichloro-[1]benzothiolo[2,3-b]pyridine
CID 12580094
4-chloro-2-naphthalen-1-yl-1,3-benzothiazole
CID 50850248
5-bromo-7-chloronaphtho[1,2-b][1]benzothiole
CID 166135113
4-chloro-2-methyl-1-benzothiophen-3-ol
CID 130793528
2-chloro-4-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-d]pyrimidine
CID 130210819
15-chloro-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene
CID 177271268
9-chloro-N,N-diphenyldibenzothiophen-4-amine
CID 139422397

Frequently Asked Questions

What is the IUPAC name of 18-chloro-23-thia-15,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17(22),18,20,24-dodecaene?
The IUPAC name of 18-chloro-23-thia-15,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17(22),18,20,24-dodecaene (CID 139337272) is 18-chloro-23-thia-15,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17(22),18,20,24-dodecaene.
What is the SMILES notation for 18-chloro-23-thia-15,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17(22),18,20,24-dodecaene?
The canonical SMILES for 18-chloro-23-thia-15,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17(22),18,20,24-dodecaene is Clc1cccc2sc3nc4c5ccccc5c5ccccc5c4nc3c12.
What is the InChIKey of 18-chloro-23-thia-15,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17(22),18,20,24-dodecaene?
The InChIKey is OSTIDSOTBUNRAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H11ClN2S/c23-16-10-5-11-17-18(16)21-22(26-17)25-20-15-9-4-2-7-13(15)12-6-1-3-8-14(12)19(20)24-21/h1-11H.
What are the key properties of 18-chloro-23-thia-15,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17(22),18,20,24-dodecaene?
18-chloro-23-thia-15,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17(22),18,20,24-dodecaene has a molecular weight of 370.86 g/mol, XLogP of 6.96, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 18-chloro-23-thia-15,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17(22),18,20,24-dodecaene is sourced from PubChem (CID 139337272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).