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

C32H19N3S — CID 155789003

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-phenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(N3c4ccccc4-c4cccc5cccc3c45)nc3c2sc2ccccc23)cc1
InChIInChI=1S/C32H19N3S/c1-2-10-21(11-3-1)29-31-30(24-15-5-7-19-27(24)36-31)34-32(33-29)35-25-17-6-4-14-22(25)23-16-8-12-20-13-9-18-26(35)28(20)23/h1-19H
InChIKeyBDCYOEAYFKEJPV-UHFFFAOYSA-N
MW477.59 g/mol
LogP9.11
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-phenyl-[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-phenyl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 155789003) has the molecular formula C32H19N3S and a molecular weight of 477.59 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-phenyl-[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-phenyl-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID155789003
Molecular FormulaC32H19N3S
Molecular Weight477.59 g/mol
Exact Mass477.13
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-phenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(N3c4ccccc4-c4cccc5cccc3c45)nc3c2sc2ccccc23)cc1
InChIInChI=1S/C32H19N3S/c1-2-10-21(11-3-1)29-31-30(24-15-5-7-19-27(24)36-31)34-32(33-29)35-25-17-6-4-14-22(25)23-16-8-12-20-13-9-18-26(35)28(20)23/h1-19H
InChIKeyBDCYOEAYFKEJPV-UHFFFAOYSA-N
XLogP9.11
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.59
LogP ≤ 59.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-phenyl-[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-pyridin-4-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 155788622
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-(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
4-phenyl-2-(2,9,11-triazahexacyclo[16.8.0.02,10.03,8.012,17.021,26]hexacosa-1(18),3,5,7,9,12,14,16,19,21,23,25-dodecaen-11-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 146390265
2-(4-carbazol-9-yl-9-azapentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1(18),2(10),3(8),4,6,11,13,15(19),16-nonaen-9-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 129207904
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
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
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
2-carbazol-9-yl-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 118232385
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
2-(3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaen-3-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 163876771
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-4-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 155788754

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-phenyl-[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-phenyl-[1]benzothiolo[3,2-d]pyrimidine (CID 155789003) 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-phenyl-[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-phenyl-[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-phenyl-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2nc(N3c4ccccc4-c4cccc5cccc3c45)nc3c2sc2ccccc23)cc1.
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-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is BDCYOEAYFKEJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H19N3S/c1-2-10-21(11-3-1)29-31-30(24-15-5-7-19-27(24)36-31)34-32(33-29)35-25-17-6-4-14-22(25)23-16-8-12-20-13-9-18-26(35)28(20)23/h1-19H.
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-phenyl-[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-phenyl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 477.59 g/mol, XLogP of 9.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 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-phenyl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 155789003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).