2-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)-4-quinolin-8-yl-[1]benzothiolo[3,2-d]pyrimidine

C39H22N4S — CID 155788879

IUPAC2-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)-4-quinolin-8-yl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc2cc3c(cc2c1)-c1cccc2cccc(c12)N3c1nc(-c2cccc3cccnc23)c2sc3ccccc3c2n1
InChIInChI=1S/C39H22N4S/c1-2-10-26-22-32-30(21-25(26)9-1)27-16-5-11-23-12-7-18-31(34(23)27)43(32)39-41-36-28-15-3-4-19-33(28)44-38(36)37(42-39)29-17-6-13-24-14-8-20-40-35(24)29/h1-22H
InChIKeyOYNNXPUREQKEQV-UHFFFAOYSA-N
MW578.70 g/mol
LogP10.82
Rot. Bonds2

About 2-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)-4-quinolin-8-yl-[1]benzothiolo[3,2-d]pyrimidine

2-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)-4-quinolin-8-yl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 155788879) has the molecular formula C39H22N4S and a molecular weight of 578.70 g/mol. Its IUPAC name is 2-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)-4-quinolin-8-yl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)-4-quinolin-8-yl-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID155788879
Molecular FormulaC39H22N4S
Molecular Weight578.70 g/mol
Exact Mass578.16
IUPAC Name2-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)-4-quinolin-8-yl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc2cc3c(cc2c1)-c1cccc2cccc(c12)N3c1nc(-c2cccc3cccnc23)c2sc3ccccc3c2n1
InChIInChI=1S/C39H22N4S/c1-2-10-26-22-32-30(21-25(26)9-1)27-16-5-11-23-12-7-18-31(34(23)27)43(32)39-41-36-28-15-3-4-19-33(28)44-38(36)37(42-39)29-17-6-13-24-14-8-20-40-35(24)29/h1-22H
InChIKeyOYNNXPUREQKEQV-UHFFFAOYSA-N
XLogP10.82
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.70
LogP ≤ 510.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)-4-quinolin-8-yl-[1]benzothiolo[3,2-d]pyrimidine with MolForge

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Related Compounds

2-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-4-quinolin-8-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 155789153
2-[5-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)naphthalen-1-yl]-4-dibenzofuran-1-yl-[1]benzothiolo[3,2-d]pyrimidine;2-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)-4-(4-pyridin-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)-4-(4-quinolin-8-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 158214446
2-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 155789003
2-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-4-pyridin-4-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 155788622
4-quinolin-8-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 168746995
12-[4-(4-pyridin-2-ylphenyl)quinazolin-2-yl]-12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
CID 147461570
2-[7-(12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)naphthalen-1-yl]-4-(4-quinolin-8-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 155789243
2-benzo[b]carbazol-5-yl-4-fluoranthen-3-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 146391723
2-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-4-dibenzothiophen-4-yl-[1]benzofuro[3,2-d]pyrimidine
CID 155789184
2-[4-(12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)naphthalen-2-yl]-4-pyridin-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 155789094
8-(4-dibenzothiophen-2-ylquinazolin-2-yl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 146214105
2-(1,13-diazahexacyclo[10.7.1.02,7.03,18.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 163723767

Frequently Asked Questions

What is the IUPAC name of 2-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)-4-quinolin-8-yl-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)-4-quinolin-8-yl-[1]benzothiolo[3,2-d]pyrimidine (CID 155788879) is 2-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)-4-quinolin-8-yl-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)-4-quinolin-8-yl-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)-4-quinolin-8-yl-[1]benzothiolo[3,2-d]pyrimidine is c1ccc2cc3c(cc2c1)-c1cccc2cccc(c12)N3c1nc(-c2cccc3cccnc23)c2sc3ccccc3c2n1.
What is the InChIKey of 2-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)-4-quinolin-8-yl-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is OYNNXPUREQKEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H22N4S/c1-2-10-26-22-32-30(21-25(26)9-1)27-16-5-11-23-12-7-18-31(34(23)27)43(32)39-41-36-28-15-3-4-19-33(28)44-38(36)37(42-39)29-17-6-13-24-14-8-20-40-35(24)29/h1-22H.
What are the key properties of 2-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)-4-quinolin-8-yl-[1]benzothiolo[3,2-d]pyrimidine?
2-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)-4-quinolin-8-yl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 578.70 g/mol, XLogP of 10.82, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)-4-quinolin-8-yl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 155788879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).