2-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-[1]benzofuro[3,2-e][1,3]benzothiazole

C31H16N2OS2 — CID 167453997

IUPAC2-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-[1]benzofuro[3,2-e][1,3]benzothiazole
SMILESc1ccc2c(c1)oc1ccc3sc(-n4c5ccccc5c5c6c(ccc54)sc4ccccc46)nc3c12
InChIInChI=1S/C31H16N2OS2/c1-4-10-20-17(7-1)27-21(13-15-25-29(27)19-9-3-6-12-24(19)35-25)33(20)31-32-30-26(36-31)16-14-23-28(30)18-8-2-5-11-22(18)34-23/h1-16H
InChIKeyIDLQXLRYGWWDDA-UHFFFAOYSA-N
MW496.62 g/mol
LogP9.66
Rot. Bonds1

About 2-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-[1]benzofuro[3,2-e][1,3]benzothiazole

2-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-[1]benzofuro[3,2-e][1,3]benzothiazole (PubChem CID 167453997) has the molecular formula C31H16N2OS2 and a molecular weight of 496.62 g/mol. Its IUPAC name is 2-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-[1]benzofuro[3,2-e][1,3]benzothiazole.

Molecular Properties

Compound Name2-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-[1]benzofuro[3,2-e][1,3]benzothiazole
PubChem CID167453997
Molecular FormulaC31H16N2OS2
Molecular Weight496.62 g/mol
Exact Mass496.07
IUPAC Name2-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-[1]benzofuro[3,2-e][1,3]benzothiazole
SMILESc1ccc2c(c1)oc1ccc3sc(-n4c5ccccc5c5c6c(ccc54)sc4ccccc46)nc3c12
InChIInChI=1S/C31H16N2OS2/c1-4-10-20-17(7-1)27-21(13-15-25-29(27)19-9-3-6-12-24(19)35-25)33(20)31-32-30-26(36-31)16-14-23-28(30)18-8-2-5-11-22(18)34-23/h1-16H
InChIKeyIDLQXLRYGWWDDA-UHFFFAOYSA-N
XLogP9.66
TPSA30.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.62
LogP ≤ 59.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-[1]benzofuro[3,2-e][1,3]benzothiazole with MolForge

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Related Compounds

2-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-[1]benzothiolo[3,2-e][1,3]benzothiazole
CID 167453282
2-(10-carbazol-9-ylbenzo[c]carbazol-7-yl)-[1]benzofuro[3,2-e][1,3]benzothiazole
CID 167453937
4-dibenzofuran-2-yl-2-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-[1]benzofuro[2,3-d]pyrimidine
CID 129224921
4-dibenzofuran-2-yl-2-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 129224839
2-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-[1]benzothiolo[3,2-e][1,3]benzoxazole
CID 167453216
2-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-[1]benzofuro[2,3-g][1,3]benzothiazole
CID 167454496
14-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;14-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 163471446
14-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;14-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 163517732
2-[4-(9-phenylcarbazol-2-yl)carbazol-9-yl]-[1]benzothiolo[3,2-e][1,3]benzothiazole
CID 167452874
14-[2-(4,6-diphenyl-2-pyridinyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;14-[2-(2,6-diphenyl-4-pyridinyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 163945515
14-[4-[4-[4-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]phenyl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 167193395
2,6-di(dibenzothiophen-1-yl)-3,4,5-tris(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)benzonitrile
CID 139442062

Frequently Asked Questions

What is the IUPAC name of 2-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-[1]benzofuro[3,2-e][1,3]benzothiazole?
The IUPAC name of 2-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-[1]benzofuro[3,2-e][1,3]benzothiazole (CID 167453997) is 2-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-[1]benzofuro[3,2-e][1,3]benzothiazole.
What is the SMILES notation for 2-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-[1]benzofuro[3,2-e][1,3]benzothiazole?
The canonical SMILES for 2-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-[1]benzofuro[3,2-e][1,3]benzothiazole is c1ccc2c(c1)oc1ccc3sc(-n4c5ccccc5c5c6c(ccc54)sc4ccccc46)nc3c12.
What is the InChIKey of 2-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-[1]benzofuro[3,2-e][1,3]benzothiazole?
The InChIKey is IDLQXLRYGWWDDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H16N2OS2/c1-4-10-20-17(7-1)27-21(13-15-25-29(27)19-9-3-6-12-24(19)35-25)33(20)31-32-30-26(36-31)16-14-23-28(30)18-8-2-5-11-22(18)34-23/h1-16H.
What are the key properties of 2-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-[1]benzofuro[3,2-e][1,3]benzothiazole?
2-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-[1]benzofuro[3,2-e][1,3]benzothiazole has a molecular weight of 496.62 g/mol, XLogP of 9.66, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-[1]benzofuro[3,2-e][1,3]benzothiazole is sourced from PubChem (CID 167453997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).