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

C19H12N4S — CID 155082129

IUPAC16-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
SMILESCn1c2ccccc2n2c3c(ccc4c5ccncc5sc43)nc12
InChIInChI=1S/C19H12N4S/c1-22-14-4-2-3-5-15(14)23-17-13(21-19(22)23)7-6-12-11-8-9-20-10-16(11)24-18(12)17/h2-10H,1H3
InChIKeyVHAYONCRGXZMHY-UHFFFAOYSA-N
MW328.40 g/mol
LogP4.74
Rot. Bonds

About 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

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 (PubChem CID 155082129) has the molecular formula C19H12N4S and a molecular weight of 328.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name16-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
PubChem CID155082129
Molecular FormulaC19H12N4S
Molecular Weight328.40 g/mol
Exact Mass328.08
IUPAC Name16-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
SMILESCn1c2ccccc2n2c3c(ccc4c5ccncc5sc43)nc12
InChIInChI=1S/C19H12N4S/c1-22-14-4-2-3-5-15(14)23-17-13(21-19(22)23)7-6-12-11-8-9-20-10-16(11)24-18(12)17/h2-10H,1H3
InChIKeyVHAYONCRGXZMHY-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 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1c2ccccc2n2c3c(ccc4c5ccncc5sc43)nc12.
What is the InChIKey of 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?
The InChIKey is VHAYONCRGXZMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N4S/c1-22-14-4-2-3-5-15(14)23-17-13(21-19(22)23)7-6-12-11-8-9-20-10-16(11)24-18(12)17/h2-10H,1H3.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 155082129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).