14-methyl-3-thia-6,14,16,23-tetrazahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4(9),5,7,11,15,17,19,21-decaene

C19H12N4S — CID 155082226

IUPAC14-methyl-3-thia-6,14,16,23-tetrazahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4(9),5,7,11,15,17,19,21-decaene
SMILESCn1c2ccc3c4ccncc4sc3c2n2c3ccccc3nc12
InChIInChI=1S/C19H12N4S/c1-22-15-7-6-12-11-8-9-20-10-16(11)24-18(12)17(15)23-14-5-3-2-4-13(14)21-19(22)23/h2-10H,1H3
InChIKeyXVTVYZMFFHUWKK-UHFFFAOYSA-N
MW328.40 g/mol
LogP4.74
Rot. Bonds

About 14-methyl-3-thia-6,14,16,23-tetrazahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4(9),5,7,11,15,17,19,21-decaene

14-methyl-3-thia-6,14,16,23-tetrazahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4(9),5,7,11,15,17,19,21-decaene (PubChem CID 155082226) has the molecular formula C19H12N4S and a molecular weight of 328.40 g/mol. Its IUPAC name is 14-methyl-3-thia-6,14,16,23-tetrazahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4(9),5,7,11,15,17,19,21-decaene.

Molecular Properties

Compound Name14-methyl-3-thia-6,14,16,23-tetrazahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4(9),5,7,11,15,17,19,21-decaene
PubChem CID155082226
Molecular FormulaC19H12N4S
Molecular Weight328.40 g/mol
Exact Mass328.08
IUPAC Name14-methyl-3-thia-6,14,16,23-tetrazahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4(9),5,7,11,15,17,19,21-decaene
SMILESCn1c2ccc3c4ccncc4sc3c2n2c3ccccc3nc12
InChIInChI=1S/C19H12N4S/c1-22-15-7-6-12-11-8-9-20-10-16(11)24-18(12)17(15)23-14-5-3-2-4-13(14)21-19(22)23/h2-10H,1H3
InChIKeyXVTVYZMFFHUWKK-UHFFFAOYSA-N
XLogP4.74
TPSA35.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 14-methyl-3-thia-6,14,16,23-tetrazahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4(9),5,7,11,15,17,19,21-decaene with MolForge

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Related Compounds

16-methyl-3-thia-6,14,16,23-tetrazahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4(9),5,7,11,14,17,19,21-decaene
CID 155082129
14-methyl-9-thia-7,14,16,23-tetrazahexacyclo[11.10.0.02,10.03,8.015,23.017,22]tricosa-1(13),2(10),3(8),4,6,11,15,17,19,21-decaene
CID 155082136
23-methyl-9-thia-14,21,23-triazahexacyclo[11.10.0.02,10.03,8.014,22.015,20]tricosa-1(13),2(10),3,5,7,11,15,17,19,21-decaene
CID 155082026
3,23-dimethyl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,21-decaene
CID 155082006
5-methylbenzimidazolo[2,1-b]quinazolin-12-one
CID 13458566
16-methyl-9-thia-7,14,16,23-tetrazahexacyclo[11.10.0.02,10.03,8.015,23.017,22]tricosa-1(13),2(10),3(8),4,6,11,14,17,19,21-decaene
CID 155082216
9,23-dimethyl-9,14,21,23-tetrazahexacyclo[11.10.0.02,10.03,8.014,22.015,20]tricosa-1(13),2(10),3,5,7,11,15,17,19,21-decaene
CID 155082186
3,10,13,20,23,30-hexazaheptacyclo[21.7.0.02,10.04,9.011,16.017,22.024,29]triaconta-1(30),2,4,6,8,11(16),12,14,17(22),18,20,24,26,28-tetradecaene
CID 138474717
26-thia-2,9,14-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(17),3,5,7,9,11(16),12,14,18,20,22,24,27-tridecaene
CID 163503873
1,2,3-trimethylimidazo[1,2-a]benzimidazole
CID 157483248
12-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-thia-6,12-diazahexacyclo[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 122525298
6-methylbenzimidazolo[1,2-a]quinazolin-5-one
CID 59232444

Frequently Asked Questions

What is the IUPAC name of 14-methyl-3-thia-6,14,16,23-tetrazahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4(9),5,7,11,15,17,19,21-decaene?
The IUPAC name of 14-methyl-3-thia-6,14,16,23-tetrazahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4(9),5,7,11,15,17,19,21-decaene (CID 155082226) is 14-methyl-3-thia-6,14,16,23-tetrazahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4(9),5,7,11,15,17,19,21-decaene.
What is the SMILES notation for 14-methyl-3-thia-6,14,16,23-tetrazahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4(9),5,7,11,15,17,19,21-decaene?
The canonical SMILES for 14-methyl-3-thia-6,14,16,23-tetrazahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4(9),5,7,11,15,17,19,21-decaene is Cn1c2ccc3c4ccncc4sc3c2n2c3ccccc3nc12.
What is the InChIKey of 14-methyl-3-thia-6,14,16,23-tetrazahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4(9),5,7,11,15,17,19,21-decaene?
The InChIKey is XVTVYZMFFHUWKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N4S/c1-22-15-7-6-12-11-8-9-20-10-16(11)24-18(12)17(15)23-14-5-3-2-4-13(14)21-19(22)23/h2-10H,1H3.
What are the key properties of 14-methyl-3-thia-6,14,16,23-tetrazahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4(9),5,7,11,15,17,19,21-decaene?
14-methyl-3-thia-6,14,16,23-tetrazahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4(9),5,7,11,15,17,19,21-decaene has a molecular weight of 328.40 g/mol, XLogP of 4.74, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14-methyl-3-thia-6,14,16,23-tetrazahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4(9),5,7,11,15,17,19,21-decaene is sourced from PubChem (CID 155082226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).