22-(5-methyl-2-pyridinyl)-4-thia-1-azaheptacyclo[13.10.1.02,14.03,11.05,10.019,26.020,25]hexacosa-2(14),3(11),5,7,9,12,15(26),16,18,20(25),21,23-dodecaene

C30H18N2S — CID 164803098

IUPAC22-(5-methyl-2-pyridinyl)-4-thia-1-azaheptacyclo[13.10.1.02,14.03,11.05,10.019,26.020,25]hexacosa-2(14),3(11),5,7,9,12,15(26),16,18,20(25),21,23-dodecaene
SMILESCc1ccc(-c2ccc3c(c2)c2cccc4c5ccc6c7ccccc7sc6c5n3c24)nc1
InChIInChI=1S/C30H18N2S/c1-17-9-13-25(31-16-17)18-10-14-26-24(15-18)21-7-4-6-20-22-11-12-23-19-5-2-3-8-27(19)33-30(23)29(22)32(26)28(20)21/h2-16H,1H3
InChIKeyDHYQUMNUOJHUJP-UHFFFAOYSA-N
MW438.56 g/mol
LogP8.58
Rot. Bonds1

About 22-(5-methyl-2-pyridinyl)-4-thia-1-azaheptacyclo[13.10.1.02,14.03,11.05,10.019,26.020,25]hexacosa-2(14),3(11),5,7,9,12,15(26),16,18,20(25),21,23-dodecaene

22-(5-methyl-2-pyridinyl)-4-thia-1-azaheptacyclo[13.10.1.02,14.03,11.05,10.019,26.020,25]hexacosa-2(14),3(11),5,7,9,12,15(26),16,18,20(25),21,23-dodecaene (PubChem CID 164803098) has the molecular formula C30H18N2S and a molecular weight of 438.56 g/mol. Its IUPAC name is 22-(5-methyl-2-pyridinyl)-4-thia-1-azaheptacyclo[13.10.1.02,14.03,11.05,10.019,26.020,25]hexacosa-2(14),3(11),5,7,9,12,15(26),16,18,20(25),21,23-dodecaene.

Molecular Properties

Compound Name22-(5-methyl-2-pyridinyl)-4-thia-1-azaheptacyclo[13.10.1.02,14.03,11.05,10.019,26.020,25]hexacosa-2(14),3(11),5,7,9,12,15(26),16,18,20(25),21,23-dodecaene
PubChem CID164803098
Molecular FormulaC30H18N2S
Molecular Weight438.56 g/mol
Exact Mass438.12
IUPAC Name22-(5-methyl-2-pyridinyl)-4-thia-1-azaheptacyclo[13.10.1.02,14.03,11.05,10.019,26.020,25]hexacosa-2(14),3(11),5,7,9,12,15(26),16,18,20(25),21,23-dodecaene
SMILESCc1ccc(-c2ccc3c(c2)c2cccc4c5ccc6c7ccccc7sc6c5n3c24)nc1
InChIInChI=1S/C30H18N2S/c1-17-9-13-25(31-16-17)18-10-14-26-24(15-18)21-7-4-6-20-22-11-12-23-19-5-2-3-8-27(19)33-30(23)29(22)32(26)28(20)21/h2-16H,1H3
InChIKeyDHYQUMNUOJHUJP-UHFFFAOYSA-N
XLogP8.58
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.56
LogP ≤ 58.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 22-(5-methyl-2-pyridinyl)-4-thia-1-azaheptacyclo[13.10.1.02,14.03,11.05,10.019,26.020,25]hexacosa-2(14),3(11),5,7,9,12,15(26),16,18,20(25),21,23-dodecaene with MolForge

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Related Compounds

22-[5-(trideuteriomethyl)-2-pyridinyl]-10-thia-1-azaheptacyclo[13.10.1.02,14.03,11.04,9.019,26.020,25]hexacosa-2(14),3(11),4,6,8,12,15(26),16,18,20(25),21,23-dodecaene
CID 164803253
4-(5-methyl-2-pyridinyl)-23-thia-8-azaheptacyclo[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-dodecaene
CID 164803222
24-tert-butyl-19-pyridin-2-yl-4-thia-15-azaheptacyclo[13.10.1.02,14.03,11.05,10.016,21.022,26]hexacosa-1(25),2(14),3(11),5,7,9,12,16(21),17,19,22(26),23-dodecaene
CID 164803412
19-(4-methyl-2-pyridinyl)-10-thia-15-azaheptacyclo[13.10.1.02,14.03,11.04,9.016,21.022,26]hexacosa-1(25),2(14),3(11),4,6,8,12,16(21),17,19,22(26),23-dodecaene
CID 164803136
20-dibenzothiophen-4-yl-24-azaheptacyclo[12.11.0.02,7.03,24.08,13.017,25.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15,17(25),18(23),19,21-dodecaene
CID 146180261
5,20-di(dibenzothiophen-4-yl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10,12,14,16,18(23),19,21,25,27,29-pentadecaene
CID 154591247
5-[6-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-2-yl)-2-pyridinyl]-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 169060945
24-(3-dibenzothiophen-4-ylphenyl)-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 139574824
3-(7-methyldibenzothiophen-4-yl)-[1]benzothiolo[2,3-c]pyridine
CID 162500388
4-pyridin-2-yl-23-thia-8-azaheptacyclo[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-dodecaene
CID 164803100
3-phenyl-12-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole
CID 171730115
5-methyl-2-[3-[10-[4-(4-methylphenyl)naphthalen-1-yl]anthracen-9-yl]phenyl]pyridine
CID 152919658

Frequently Asked Questions

What is the IUPAC name of 22-(5-methyl-2-pyridinyl)-4-thia-1-azaheptacyclo[13.10.1.02,14.03,11.05,10.019,26.020,25]hexacosa-2(14),3(11),5,7,9,12,15(26),16,18,20(25),21,23-dodecaene?
The IUPAC name of 22-(5-methyl-2-pyridinyl)-4-thia-1-azaheptacyclo[13.10.1.02,14.03,11.05,10.019,26.020,25]hexacosa-2(14),3(11),5,7,9,12,15(26),16,18,20(25),21,23-dodecaene (CID 164803098) is 22-(5-methyl-2-pyridinyl)-4-thia-1-azaheptacyclo[13.10.1.02,14.03,11.05,10.019,26.020,25]hexacosa-2(14),3(11),5,7,9,12,15(26),16,18,20(25),21,23-dodecaene.
What is the SMILES notation for 22-(5-methyl-2-pyridinyl)-4-thia-1-azaheptacyclo[13.10.1.02,14.03,11.05,10.019,26.020,25]hexacosa-2(14),3(11),5,7,9,12,15(26),16,18,20(25),21,23-dodecaene?
The canonical SMILES for 22-(5-methyl-2-pyridinyl)-4-thia-1-azaheptacyclo[13.10.1.02,14.03,11.05,10.019,26.020,25]hexacosa-2(14),3(11),5,7,9,12,15(26),16,18,20(25),21,23-dodecaene is Cc1ccc(-c2ccc3c(c2)c2cccc4c5ccc6c7ccccc7sc6c5n3c24)nc1.
What is the InChIKey of 22-(5-methyl-2-pyridinyl)-4-thia-1-azaheptacyclo[13.10.1.02,14.03,11.05,10.019,26.020,25]hexacosa-2(14),3(11),5,7,9,12,15(26),16,18,20(25),21,23-dodecaene?
The InChIKey is DHYQUMNUOJHUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18N2S/c1-17-9-13-25(31-16-17)18-10-14-26-24(15-18)21-7-4-6-20-22-11-12-23-19-5-2-3-8-27(19)33-30(23)29(22)32(26)28(20)21/h2-16H,1H3.
What are the key properties of 22-(5-methyl-2-pyridinyl)-4-thia-1-azaheptacyclo[13.10.1.02,14.03,11.05,10.019,26.020,25]hexacosa-2(14),3(11),5,7,9,12,15(26),16,18,20(25),21,23-dodecaene?
22-(5-methyl-2-pyridinyl)-4-thia-1-azaheptacyclo[13.10.1.02,14.03,11.05,10.019,26.020,25]hexacosa-2(14),3(11),5,7,9,12,15(26),16,18,20(25),21,23-dodecaene has a molecular weight of 438.56 g/mol, XLogP of 8.58, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 22-(5-methyl-2-pyridinyl)-4-thia-1-azaheptacyclo[13.10.1.02,14.03,11.05,10.019,26.020,25]hexacosa-2(14),3(11),5,7,9,12,15(26),16,18,20(25),21,23-dodecaene is sourced from PubChem (CID 164803098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).