6-methyl-7-thia-3,9-diazahexacyclo[14.8.0.02,9.04,8.010,15.018,23]tetracosa-1(24),2,4(8),5,10,12,14,16,18,20,22-undecaene

C22H14N2S — CID 155769763

IUPAC6-methyl-7-thia-3,9-diazahexacyclo[14.8.0.02,9.04,8.010,15.018,23]tetracosa-1(24),2,4(8),5,10,12,14,16,18,20,22-undecaene
SMILESCc1cc2nc3c4cc5ccccc5cc4c4ccccc4n3c2s1
InChIInChI=1S/C22H14N2S/c1-13-10-19-22(25-13)24-20-9-5-4-8-16(20)17-11-14-6-2-3-7-15(14)12-18(17)21(24)23-19/h2-12H,1H3
InChIKeyMKIOJIOYIHBQFW-UHFFFAOYSA-N
MW338.44 g/mol
LogP6.32
Rot. Bonds

About 6-methyl-7-thia-3,9-diazahexacyclo[14.8.0.02,9.04,8.010,15.018,23]tetracosa-1(24),2,4(8),5,10,12,14,16,18,20,22-undecaene

6-methyl-7-thia-3,9-diazahexacyclo[14.8.0.02,9.04,8.010,15.018,23]tetracosa-1(24),2,4(8),5,10,12,14,16,18,20,22-undecaene (PubChem CID 155769763) has the molecular formula C22H14N2S and a molecular weight of 338.44 g/mol. Its IUPAC name is 6-methyl-7-thia-3,9-diazahexacyclo[14.8.0.02,9.04,8.010,15.018,23]tetracosa-1(24),2,4(8),5,10,12,14,16,18,20,22-undecaene.

Molecular Properties

Compound Name6-methyl-7-thia-3,9-diazahexacyclo[14.8.0.02,9.04,8.010,15.018,23]tetracosa-1(24),2,4(8),5,10,12,14,16,18,20,22-undecaene
PubChem CID155769763
Molecular FormulaC22H14N2S
Molecular Weight338.44 g/mol
Exact Mass338.09
IUPAC Name6-methyl-7-thia-3,9-diazahexacyclo[14.8.0.02,9.04,8.010,15.018,23]tetracosa-1(24),2,4(8),5,10,12,14,16,18,20,22-undecaene
SMILESCc1cc2nc3c4cc5ccccc5cc4c4ccccc4n3c2s1
InChIInChI=1S/C22H14N2S/c1-13-10-19-22(25-13)24-20-9-5-4-8-16(20)17-11-14-6-2-3-7-15(14)12-18(17)21(24)23-19/h2-12H,1H3
InChIKeyMKIOJIOYIHBQFW-UHFFFAOYSA-N
XLogP6.32
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.44
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 6-methyl-7-thia-3,9-diazahexacyclo[14.8.0.02,9.04,8.010,15.018,23]tetracosa-1(24),2,4(8),5,10,12,14,16,18,20,22-undecaene with MolForge

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Related Compounds

6,19-dimethyl-7,20-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.015,22.017,21.024,28]octacosa-1(27),2,4(8),5,11,13,15,17(21),18,24(28),25-undecaene-10,23-dione
CID 146323741
30-thia-2,9-diazaoctacyclo[19.11.0.02,10.03,8.011,20.013,18.023,31.024,29]dotriaconta-1(21),3,5,7,9,11,13,15,17,19,22,24,26,28,31-pentadecaene
CID 139436351
7-diphenylphosphoryl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11,13,15,17,19,21,23-dodecaene
CID 134336609
ethane;4-methyl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
CID 145358346
24,25-dimethyl-13,15-diazahexacyclo[12.11.0.03,12.05,10.015,23.016,21]pentacosa-1,3,5,7,9,11,13,16,18,20,22,24-dodecaene
CID 139183295
7,17-diphenyl-7,17,22,29-tetrazanonacyclo[18.15.0.03,18.04,16.06,14.08,13.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5,8,10,12,14,19,21,23,25,27,30,32,34-hexadecaene
CID 140956548
7-[phenyl-(4-phenylphenyl)phosphoryl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11,13,15,17,19,21,23-dodecaene
CID 134336657
2,22,29-triazaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1(29),3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecaene
CID 139436081
17-phenyl-13-thia-17,22,29-triazanonacyclo[18.15.0.03,18.04,16.06,14.07,12.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5,7,9,11,14,19,21,23,25,27,30,32,34-hexadecaene
CID 140956688
18-naphthalen-2-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene
CID 58038042
10-[6-(6-naphthalen-2-ylnaphthalen-2-yl)naphthalen-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
CID 58037984
6-(2,7-dinaphthalen-2-ylcarbazol-9-yl)benzimidazolo[1,2-c]quinazoline
CID 134509045

Frequently Asked Questions

What is the IUPAC name of 6-methyl-7-thia-3,9-diazahexacyclo[14.8.0.02,9.04,8.010,15.018,23]tetracosa-1(24),2,4(8),5,10,12,14,16,18,20,22-undecaene?
The IUPAC name of 6-methyl-7-thia-3,9-diazahexacyclo[14.8.0.02,9.04,8.010,15.018,23]tetracosa-1(24),2,4(8),5,10,12,14,16,18,20,22-undecaene (CID 155769763) is 6-methyl-7-thia-3,9-diazahexacyclo[14.8.0.02,9.04,8.010,15.018,23]tetracosa-1(24),2,4(8),5,10,12,14,16,18,20,22-undecaene.
What is the SMILES notation for 6-methyl-7-thia-3,9-diazahexacyclo[14.8.0.02,9.04,8.010,15.018,23]tetracosa-1(24),2,4(8),5,10,12,14,16,18,20,22-undecaene?
The canonical SMILES for 6-methyl-7-thia-3,9-diazahexacyclo[14.8.0.02,9.04,8.010,15.018,23]tetracosa-1(24),2,4(8),5,10,12,14,16,18,20,22-undecaene is Cc1cc2nc3c4cc5ccccc5cc4c4ccccc4n3c2s1.
What is the InChIKey of 6-methyl-7-thia-3,9-diazahexacyclo[14.8.0.02,9.04,8.010,15.018,23]tetracosa-1(24),2,4(8),5,10,12,14,16,18,20,22-undecaene?
The InChIKey is MKIOJIOYIHBQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N2S/c1-13-10-19-22(25-13)24-20-9-5-4-8-16(20)17-11-14-6-2-3-7-15(14)12-18(17)21(24)23-19/h2-12H,1H3.
What are the key properties of 6-methyl-7-thia-3,9-diazahexacyclo[14.8.0.02,9.04,8.010,15.018,23]tetracosa-1(24),2,4(8),5,10,12,14,16,18,20,22-undecaene?
6-methyl-7-thia-3,9-diazahexacyclo[14.8.0.02,9.04,8.010,15.018,23]tetracosa-1(24),2,4(8),5,10,12,14,16,18,20,22-undecaene has a molecular weight of 338.44 g/mol, XLogP of 6.32, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-7-thia-3,9-diazahexacyclo[14.8.0.02,9.04,8.010,15.018,23]tetracosa-1(24),2,4(8),5,10,12,14,16,18,20,22-undecaene is sourced from PubChem (CID 155769763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).