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

C19H10ClNS — CID 126702471

IUPAC15-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
SMILESClc1nc2ccc3c4ccccc4sc3c2c2ccccc12
InChIInChI=1S/C19H10ClNS/c20-19-14-7-2-1-6-12(14)17-15(21-19)10-9-13-11-5-3-4-8-16(11)22-18(13)17/h1-10H
InChIKeyFARIEOMMGZIISJ-UHFFFAOYSA-N
MW319.82 g/mol
LogP6.41
Rot. Bonds

About 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

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 (PubChem CID 126702471) has the molecular formula C19H10ClNS and a molecular weight of 319.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name15-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
PubChem CID126702471
Molecular FormulaC19H10ClNS
Molecular Weight319.82 g/mol
Exact Mass319.02
IUPAC Name15-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
SMILESClc1nc2ccc3c4ccccc4sc3c2c2ccccc12
InChIInChI=1S/C19H10ClNS/c20-19-14-7-2-1-6-12(14)17-15(21-19)10-9-13-11-5-3-4-8-16(11)22-18(13)17/h1-10H
InChIKeyFARIEOMMGZIISJ-UHFFFAOYSA-N
XLogP6.41
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.82
LogP ≤ 56.41
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'}

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Related Compounds

12-chloro-[1]benzothiolo[2,3-i]phenanthridine
CID 145067213
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
13-chloro-15,23-dithia-12-azahexacyclo[12.10.0.02,11.03,8.016,24.017,22]tetracosa-1(14),2(11),3,5,7,9,12,16(24),17,19,21-undecaene
CID 171987141
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
3-thia-15-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 152541674
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
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
12-(4-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[2,3-i]phenanthridine
CID 129123000
3-chlorodibenzothiophen-4-ol
CID 901536
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
2-phenyl-4-(4-pyridin-2-ylphenyl)-6-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaen-5-yl)-1,3,5-triazine
CID 149174892
15-chloro-13-thia-16-azaheptacyclo[15.12.0.02,14.03,12.06,11.020,29.023,28]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20(29),21,23,25,27-tetradecaene
CID 11796365

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Clc1nc2ccc3c4ccccc4sc3c2c2ccccc12.
What is the InChIKey of 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?
The InChIKey is FARIEOMMGZIISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10ClNS/c20-19-14-7-2-1-6-12(14)17-15(21-19)10-9-13-11-5-3-4-8-16(11)22-18(13)17/h1-10H.
What are the key properties of 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?
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 has a molecular weight of 319.82 g/mol, XLogP of 6.41, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126702471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).