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

C35H20N4S — CID 155789153

IUPAC2-(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
SMILESc1ccc2c(c1)-c1cccc3cccc(c13)N2c1nc(-c2cccc3cccnc23)c2sc3ccccc3c2n1
InChIInChI=1S/C35H20N4S/c1-3-17-27-23(13-1)24-15-5-9-21-10-7-18-28(30(21)24)39(27)35-37-32-25-14-2-4-19-29(25)40-34(32)33(38-35)26-16-6-11-22-12-8-20-36-31(22)26/h1-20H
InChIKeyFVWVKMHCCAXUJE-UHFFFAOYSA-N
MW528.64 g/mol
LogP9.66
Rot. Bonds2

About 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

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 (PubChem CID 155789153) has the molecular formula C35H20N4S and a molecular weight of 528.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID155789153
Molecular FormulaC35H20N4S
Molecular Weight528.64 g/mol
Exact Mass528.14
IUPAC Name2-(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
SMILESc1ccc2c(c1)-c1cccc3cccc(c13)N2c1nc(-c2cccc3cccnc23)c2sc3ccccc3c2n1
InChIInChI=1S/C35H20N4S/c1-3-17-27-23(13-1)24-15-5-9-21-10-7-18-28(30(21)24)39(27)35-37-32-25-14-2-4-19-29(25)40-34(32)33(38-35)26-16-6-11-22-12-8-20-36-31(22)26/h1-20H
InChIKeyFVWVKMHCCAXUJE-UHFFFAOYSA-N
XLogP9.66
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.64
LogP ≤ 59.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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
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
4-quinolin-8-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 168746995
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-[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
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-[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
4-naphthalen-1-yl-2-(12-pyrimidin-2-ylindolo[3,2-c]carbazol-5-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 147778657
8-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 155789104
9-(4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-22-thia-9-azahexacyclo[15.4.1.05,21.08,20.010,19.013,18]docosa-1,3,5(21),6,8(20),10(19),11,13(18),14,16-decaene
CID 163725902

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc2c(c1)-c1cccc3cccc(c13)N2c1nc(-c2cccc3cccnc23)c2sc3ccccc3c2n1.
What is the InChIKey of 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?
The InChIKey is FVWVKMHCCAXUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H20N4S/c1-3-17-27-23(13-1)24-15-5-9-21-10-7-18-28(30(21)24)39(27)35-37-32-25-14-2-4-19-29(25)40-34(32)33(38-35)26-16-6-11-22-12-8-20-36-31(22)26/h1-20H.
What are the key properties of 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?
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 has a molecular weight of 528.64 g/mol, XLogP of 9.66, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155789153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).