3-quinazolin-2-yl-24-thia-3,17,20-triazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14,16,18,20,22-undecaene

C28H15N5S — CID 122524119

IUPAC3-quinazolin-2-yl-24-thia-3,17,20-triazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14,16,18,20,22-undecaene
SMILESc1ccc2nc(-n3c4ccccc4c4ccc5c6cc7nccnc7cc6sc5c43)ncc2c1
InChIInChI=1S/C28H15N5S/c1-3-7-21-16(5-1)15-31-28(32-21)33-24-8-4-2-6-17(24)18-9-10-19-20-13-22-23(30-12-11-29-22)14-25(20)34-27(19)26(18)33/h1-15H
InChIKeyNGNNIGLTLBNSRC-UHFFFAOYSA-N
MW453.53 g/mol
LogP7.04
Rot. Bonds1

About 3-quinazolin-2-yl-24-thia-3,17,20-triazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14,16,18,20,22-undecaene

3-quinazolin-2-yl-24-thia-3,17,20-triazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14,16,18,20,22-undecaene (PubChem CID 122524119) has the molecular formula C28H15N5S and a molecular weight of 453.53 g/mol. Its IUPAC name is 3-quinazolin-2-yl-24-thia-3,17,20-triazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14,16,18,20,22-undecaene.

Molecular Properties

Compound Name3-quinazolin-2-yl-24-thia-3,17,20-triazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14,16,18,20,22-undecaene
PubChem CID122524119
Molecular FormulaC28H15N5S
Molecular Weight453.53 g/mol
Exact Mass453.10
IUPAC Name3-quinazolin-2-yl-24-thia-3,17,20-triazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14,16,18,20,22-undecaene
SMILESc1ccc2nc(-n3c4ccccc4c4ccc5c6cc7nccnc7cc6sc5c43)ncc2c1
InChIInChI=1S/C28H15N5S/c1-3-7-21-16(5-1)15-31-28(32-21)33-24-8-4-2-6-17(24)18-9-10-19-20-13-22-23(30-12-11-29-22)14-25(20)34-27(19)26(18)33/h1-15H
InChIKeyNGNNIGLTLBNSRC-UHFFFAOYSA-N
XLogP7.04
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.53
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-quinazolin-2-yl-24-thia-3,17,20-triazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14,16,18,20,22-undecaene with MolForge

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Related Compounds

3-dibenzothiophen-3-yl-24-thia-3,20-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene
CID 122524227
24-phenyl-3-quinazolin-2-yl-3,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene
CID 122465139
9-phenyl-23-quinazolin-2-yl-9,23-diazahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene
CID 122465142
15-phenyl-12-quinazolin-2-yl-4,12,15-triazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaene
CID 122523957
3-(4-dibenzothiophen-4-ylphenyl)-7-quinazolin-2-ylbenzo[c]carbazole
CID 131979734
10-phenyl-22-quinazolin-2-yl-10,22-diazahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1(24),2,4,6,8,11,13,15(23),16,18,20-undecaene
CID 122465132
22,22-dimethyl-3-quinazolin-2-yl-3-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene
CID 122464290
12-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)-6-pyridin-3-yl-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole
CID 170407101
28-quinazolin-2-yl-12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaene
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9-(1-quinazolin-2-ylimidazol-2-yl)carbazole
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Frequently Asked Questions

What is the IUPAC name of 3-quinazolin-2-yl-24-thia-3,17,20-triazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14,16,18,20,22-undecaene?
The IUPAC name of 3-quinazolin-2-yl-24-thia-3,17,20-triazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14,16,18,20,22-undecaene (CID 122524119) is 3-quinazolin-2-yl-24-thia-3,17,20-triazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14,16,18,20,22-undecaene.
What is the SMILES notation for 3-quinazolin-2-yl-24-thia-3,17,20-triazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14,16,18,20,22-undecaene?
The canonical SMILES for 3-quinazolin-2-yl-24-thia-3,17,20-triazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14,16,18,20,22-undecaene is c1ccc2nc(-n3c4ccccc4c4ccc5c6cc7nccnc7cc6sc5c43)ncc2c1.
What is the InChIKey of 3-quinazolin-2-yl-24-thia-3,17,20-triazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14,16,18,20,22-undecaene?
The InChIKey is NGNNIGLTLBNSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H15N5S/c1-3-7-21-16(5-1)15-31-28(32-21)33-24-8-4-2-6-17(24)18-9-10-19-20-13-22-23(30-12-11-29-22)14-25(20)34-27(19)26(18)33/h1-15H.
What are the key properties of 3-quinazolin-2-yl-24-thia-3,17,20-triazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14,16,18,20,22-undecaene?
3-quinazolin-2-yl-24-thia-3,17,20-triazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14,16,18,20,22-undecaene has a molecular weight of 453.53 g/mol, XLogP of 7.04, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-quinazolin-2-yl-24-thia-3,17,20-triazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14,16,18,20,22-undecaene is sourced from PubChem (CID 122524119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).