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

C38H20N4S — CID 163723767

IUPAC2-(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
SMILESc1ccc2cc(-c3nc(N4c5cccc6c7cccc8c9cccc4c9n(c56)c78)nc4c3sc3ccccc34)ccc2c1
InChIInChI=1S/C38H20N4S/c1-2-9-22-20-23(19-18-21(22)8-1)32-37-33(28-10-3-4-17-31(28)43-37)40-38(39-32)41-29-15-6-13-26-24-11-5-12-25-27-14-7-16-30(41)36(27)42(34(24)25)35(26)29/h1-20H
InChIKeyKTVVTHAIOROHLI-UHFFFAOYSA-N
MW564.67 g/mol
LogP10.60
Rot. Bonds2

About 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

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 (PubChem CID 163723767) has the molecular formula C38H20N4S and a molecular weight of 564.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID163723767
Molecular FormulaC38H20N4S
Molecular Weight564.67 g/mol
Exact Mass564.14
IUPAC Name2-(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
SMILESc1ccc2cc(-c3nc(N4c5cccc6c7cccc8c9cccc4c9n(c56)c78)nc4c3sc3ccccc34)ccc2c1
InChIInChI=1S/C38H20N4S/c1-2-9-22-20-23(19-18-21(22)8-1)32-37-33(28-10-3-4-17-31(28)43-37)40-38(39-32)41-29-15-6-13-26-24-11-5-12-25-27-14-7-16-30(41)36(27)42(34(24)25)35(26)29/h1-20H
InChIKeyKTVVTHAIOROHLI-UHFFFAOYSA-N
XLogP10.60
TPSA33.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.67
LogP ≤ 510.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

2-methyl-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 130266122
9-[4-(4-naphthalen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene
CID 118551368
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-(8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaen-17-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;2-(8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaen-17-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-(8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaen-17-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 157276230
7-(4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzothiolo[2,3-b]carbazole
CID 129224970
9-[4-(6-phenylnaphthalen-2-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene
CID 118551373
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
21-[4-(4-naphthalen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene
CID 176627111
4-naphthalen-2-yl-2-(5-phenyl-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2(7),3,5,9,11,13,15(26),16(24),17,19,21-dodecaen-23-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 138708684
4-naphthalen-2-yl-2-[14-(4-phenylquinazolin-2-yl)-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-d]pyrimidine
CID 147865952
2-[4-(4,23-diazaoctacyclo[14.13.1.02,14.03,11.05,10.017,22.023,30.024,29]triaconta-1,3(11),5,7,9,12,14,16(30),17,19,21,24,26,28-tetradecaen-4-yl)naphthalen-1-yl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 159812104
4-naphthalen-2-yl-2-(4-naphthalen-2-ylnaphtho[1,2-b][1]benzothiol-5-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 176853419

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc2cc(-c3nc(N4c5cccc6c7cccc8c9cccc4c9n(c56)c78)nc4c3sc3ccccc34)ccc2c1.
What is the InChIKey of 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?
The InChIKey is KTVVTHAIOROHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H20N4S/c1-2-9-22-20-23(19-18-21(22)8-1)32-37-33(28-10-3-4-17-31(28)43-37)40-38(39-32)41-29-15-6-13-26-24-11-5-12-25-27-14-7-16-30(41)36(27)42(34(24)25)35(26)29/h1-20H.
What are the key properties of 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?
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 has a molecular weight of 564.67 g/mol, XLogP of 10.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163723767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).