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

C19H12N4S — CID 155082136

IUPAC14-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
SMILESCn1c2ccc3sc4ncccc4c3c2n2c3ccccc3nc12
InChIInChI=1S/C19H12N4S/c1-22-14-8-9-15-16(11-5-4-10-20-18(11)24-15)17(14)23-13-7-3-2-6-12(13)21-19(22)23/h2-10H,1H3
InChIKeyPCSNAEFWNVTDRK-UHFFFAOYSA-N
MW328.40 g/mol
LogP4.74
Rot. Bonds

About 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

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 (PubChem CID 155082136) has the molecular formula C19H12N4S and a molecular weight of 328.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name14-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
PubChem CID155082136
Molecular FormulaC19H12N4S
Molecular Weight328.40 g/mol
Exact Mass328.08
IUPAC Name14-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
SMILESCn1c2ccc3sc4ncccc4c3c2n2c3ccccc3nc12
InChIInChI=1S/C19H12N4S/c1-22-14-8-9-15-16(11-5-4-10-20-18(11)24-15)17(14)23-13-7-3-2-6-12(13)21-19(22)23/h2-10H,1H3
InChIKeyPCSNAEFWNVTDRK-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-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1c2ccc3sc4ncccc4c3c2n2c3ccccc3nc12.
What is the InChIKey of 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?
The InChIKey is PCSNAEFWNVTDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N4S/c1-22-14-8-9-15-16(11-5-4-10-20-18(11)24-15)17(14)23-13-7-3-2-6-12(13)21-19(22)23/h2-10H,1H3.
What are the key properties of 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?
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 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-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 is sourced from PubChem (CID 155082136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).