2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)-[1]benzothiolo[3,2-d]pyrimidine

C28H15N3S — CID 122471214

IUPAC2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc2c(c1)sc1cnc(-c3ccc4c5cccc6c7ccccc7n(c4c3)c65)nc12
InChIInChI=1S/C28H15N3S/c1-3-10-22-17(6-1)19-8-5-9-20-18-13-12-16(14-23(18)31(22)27(19)20)28-29-15-25-26(30-28)21-7-2-4-11-24(21)32-25/h1-15H
InChIKeyKINJQRWZKGQCIP-UHFFFAOYSA-N
MW425.52 g/mol
LogP7.66
Rot. Bonds1

About 2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)-[1]benzothiolo[3,2-d]pyrimidine

2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 122471214) has the molecular formula C28H15N3S and a molecular weight of 425.52 g/mol. Its IUPAC name is 2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID122471214
Molecular FormulaC28H15N3S
Molecular Weight425.52 g/mol
Exact Mass425.10
IUPAC Name2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc2c(c1)sc1cnc(-c3ccc4c5cccc6c7ccccc7n(c4c3)c65)nc12
InChIInChI=1S/C28H15N3S/c1-3-10-22-17(6-1)19-8-5-9-20-18-13-12-16(14-23(18)31(22)27(19)20)28-29-15-25-26(30-28)21-7-2-4-11-24(21)32-25/h1-15H
InChIKeyKINJQRWZKGQCIP-UHFFFAOYSA-N
XLogP7.66
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.52
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)-[1]benzothiolo[3,2-d]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118232330
2-(4-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118232483
2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)-[1]benzofuro[2,3-d]pyrimidine
CID 122471174
2-[4-[4-(2-azaheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-1(26),3,5,7,9,11,13(27),14,16,18,20,22,24-tridecaen-7-yl)phenyl]-6-dibenzothiophen-1-yl-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 164839322
CID 163797603
CID 163797603
4-[3-[3-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]phenyl]-5-phenylphenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 176758840
4-(2,6-diphenylpyrimidin-4-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 159186734
10-dibenzothiophen-2-yl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
CID 135298403
8-(3-carbazol-9-ylphenyl)-2-(2-phenylcarbazol-9-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 177271684
4-(3-phenanthro[9,10-b]pyridin-2-ylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 122469724
4-[3-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 176758762
24-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-32-thia-20-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.021,26.027,31]dotriaconta-1(31),2(7),3,5,8(13),9,11,14,16,18,21(26),22,24,27,29-pentadecaene
CID 139574866

Frequently Asked Questions

What is the IUPAC name of 2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)-[1]benzothiolo[3,2-d]pyrimidine (CID 122471214) is 2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)-[1]benzothiolo[3,2-d]pyrimidine is c1ccc2c(c1)sc1cnc(-c3ccc4c5cccc6c7ccccc7n(c4c3)c65)nc12.
What is the InChIKey of 2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is KINJQRWZKGQCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H15N3S/c1-3-10-22-17(6-1)19-8-5-9-20-18-13-12-16(14-23(18)31(22)27(19)20)28-29-15-25-26(30-28)21-7-2-4-11-24(21)32-25/h1-15H.
What are the key properties of 2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)-[1]benzothiolo[3,2-d]pyrimidine?
2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 425.52 g/mol, XLogP of 7.66, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 122471214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).