9,13-dioxa-5,17-dithia-11-azapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(12),2,4(8),6,10,14(18),15-heptaene

C13H5NO2S2 — CID 148695832

IUPAC9,13-dioxa-5,17-dithia-11-azapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(12),2,4(8),6,10,14(18),15-heptaene
SMILESc1cc2oc3nc4oc5ccsc5c4cc3c2s1
InChIInChI=1S/C13H5NO2S2/c1-3-17-10-6-5-7-11-9(2-4-18-11)16-13(7)14-12(6)15-8(1)10/h1-5H
InChIKeyNUJUEDGPFSGRGL-UHFFFAOYSA-N
MW271.32 g/mol
LogP5.00
Rot. Bonds

About 9,13-dioxa-5,17-dithia-11-azapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(12),2,4(8),6,10,14(18),15-heptaene

9,13-dioxa-5,17-dithia-11-azapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(12),2,4(8),6,10,14(18),15-heptaene (PubChem CID 148695832) has the molecular formula C13H5NO2S2 and a molecular weight of 271.32 g/mol. Its IUPAC name is 9,13-dioxa-5,17-dithia-11-azapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(12),2,4(8),6,10,14(18),15-heptaene.

Molecular Properties

Compound Name9,13-dioxa-5,17-dithia-11-azapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(12),2,4(8),6,10,14(18),15-heptaene
PubChem CID148695832
Molecular FormulaC13H5NO2S2
Molecular Weight271.32 g/mol
Exact Mass270.98
IUPAC Name9,13-dioxa-5,17-dithia-11-azapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(12),2,4(8),6,10,14(18),15-heptaene
SMILESc1cc2oc3nc4oc5ccsc5c4cc3c2s1
InChIInChI=1S/C13H5NO2S2/c1-3-17-10-6-5-7-11-9(2-4-18-11)16-13(7)14-12(6)15-8(1)10/h1-5H
InChIKeyNUJUEDGPFSGRGL-UHFFFAOYSA-N
XLogP5.00
TPSA39.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500271.32
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 9,13-dioxa-5,17-dithia-11-azapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(12),2,4(8),6,10,14(18),15-heptaene with MolForge

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Related Compounds

7-methylthieno[3,2-b][1]benzofuran
CID 125495786
thieno[3,2-c]isochromen-5-one
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2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 122520461
7,10,20,23-tetrathia-2,15-diazaheptacyclo[14.10.0.03,14.04,8.09,13.017,21.022,26]hexacosa-1,3,5,8,11,13,15,17(21),18,22(26),24-undecaene
CID 102314304
4-propan-2-yl-7-oxa-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 140825152
2-tert-butyl-3-methylthieno[3,2-b]furan
CID 129149024
6,18-dipropyl-10,14-dioxa-12-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene
CID 132605895
7-N,17-N-di(dibenzothiophen-4-yl)-7-N,17-N-diphenyl-10,14-dioxa-12-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene-7,17-diamine
CID 163985354
3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-one;7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-8-one
CID 159278869
thieno[2,3-f][1]benzofuran-4-ol
CID 69038113
4,7-dimethoxy-1-benzothiophene
CID 11095506
5-methylthieno[3,2-b]pyridin-7-amine
CID 66356248

Frequently Asked Questions

What is the IUPAC name of 9,13-dioxa-5,17-dithia-11-azapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(12),2,4(8),6,10,14(18),15-heptaene?
The IUPAC name of 9,13-dioxa-5,17-dithia-11-azapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(12),2,4(8),6,10,14(18),15-heptaene (CID 148695832) is 9,13-dioxa-5,17-dithia-11-azapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(12),2,4(8),6,10,14(18),15-heptaene.
What is the SMILES notation for 9,13-dioxa-5,17-dithia-11-azapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(12),2,4(8),6,10,14(18),15-heptaene?
The canonical SMILES for 9,13-dioxa-5,17-dithia-11-azapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(12),2,4(8),6,10,14(18),15-heptaene is c1cc2oc3nc4oc5ccsc5c4cc3c2s1.
What is the InChIKey of 9,13-dioxa-5,17-dithia-11-azapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(12),2,4(8),6,10,14(18),15-heptaene?
The InChIKey is NUJUEDGPFSGRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5NO2S2/c1-3-17-10-6-5-7-11-9(2-4-18-11)16-13(7)14-12(6)15-8(1)10/h1-5H.
What are the key properties of 9,13-dioxa-5,17-dithia-11-azapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(12),2,4(8),6,10,14(18),15-heptaene?
9,13-dioxa-5,17-dithia-11-azapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(12),2,4(8),6,10,14(18),15-heptaene has a molecular weight of 271.32 g/mol, XLogP of 5.00, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9,13-dioxa-5,17-dithia-11-azapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(12),2,4(8),6,10,14(18),15-heptaene is sourced from PubChem (CID 148695832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).