11-methyl-21-thia-11-azatetracyclo[12.7.0.03,8.015,20]henicosa-1(14),3,5,7,15,17,19-heptaene

C20H21NS — CID 122205438

IUPAC11-methyl-21-thia-11-azatetracyclo[12.7.0.03,8.015,20]henicosa-1(14),3,5,7,15,17,19-heptaene
SMILESCN1CCc2ccccc2Cc2sc3ccccc3c2CC1
InChIInChI=1S/C20H21NS/c1-21-12-10-15-6-2-3-7-16(15)14-20-18(11-13-21)17-8-4-5-9-19(17)22-20/h2-9H,10-14H2,1H3
InChIKeySITQSHZFILPALT-UHFFFAOYSA-N
MW307.46 g/mol
LogP4.52
Rot. Bonds

About 11-methyl-21-thia-11-azatetracyclo[12.7.0.03,8.015,20]henicosa-1(14),3,5,7,15,17,19-heptaene

11-methyl-21-thia-11-azatetracyclo[12.7.0.03,8.015,20]henicosa-1(14),3,5,7,15,17,19-heptaene (PubChem CID 122205438) has the molecular formula C20H21NS and a molecular weight of 307.46 g/mol. Its IUPAC name is 11-methyl-21-thia-11-azatetracyclo[12.7.0.03,8.015,20]henicosa-1(14),3,5,7,15,17,19-heptaene.

Molecular Properties

Compound Name11-methyl-21-thia-11-azatetracyclo[12.7.0.03,8.015,20]henicosa-1(14),3,5,7,15,17,19-heptaene
PubChem CID122205438
Molecular FormulaC20H21NS
Molecular Weight307.46 g/mol
Exact Mass307.14
IUPAC Name11-methyl-21-thia-11-azatetracyclo[12.7.0.03,8.015,20]henicosa-1(14),3,5,7,15,17,19-heptaene
SMILESCN1CCc2ccccc2Cc2sc3ccccc3c2CC1
InChIInChI=1S/C20H21NS/c1-21-12-10-15-6-2-3-7-16(15)14-20-18(11-13-21)17-8-4-5-9-19(17)22-20/h2-9H,10-14H2,1H3
InChIKeySITQSHZFILPALT-UHFFFAOYSA-N
XLogP4.52
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 11-methyl-21-thia-11-azatetracyclo[12.7.0.03,8.015,20]henicosa-1(14),3,5,7,15,17,19-heptaene?
The IUPAC name of 11-methyl-21-thia-11-azatetracyclo[12.7.0.03,8.015,20]henicosa-1(14),3,5,7,15,17,19-heptaene (CID 122205438) is 11-methyl-21-thia-11-azatetracyclo[12.7.0.03,8.015,20]henicosa-1(14),3,5,7,15,17,19-heptaene.
What is the SMILES notation for 11-methyl-21-thia-11-azatetracyclo[12.7.0.03,8.015,20]henicosa-1(14),3,5,7,15,17,19-heptaene?
The canonical SMILES for 11-methyl-21-thia-11-azatetracyclo[12.7.0.03,8.015,20]henicosa-1(14),3,5,7,15,17,19-heptaene is CN1CCc2ccccc2Cc2sc3ccccc3c2CC1.
What is the InChIKey of 11-methyl-21-thia-11-azatetracyclo[12.7.0.03,8.015,20]henicosa-1(14),3,5,7,15,17,19-heptaene?
The InChIKey is SITQSHZFILPALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NS/c1-21-12-10-15-6-2-3-7-16(15)14-20-18(11-13-21)17-8-4-5-9-19(17)22-20/h2-9H,10-14H2,1H3.
What are the key properties of 11-methyl-21-thia-11-azatetracyclo[12.7.0.03,8.015,20]henicosa-1(14),3,5,7,15,17,19-heptaene?
11-methyl-21-thia-11-azatetracyclo[12.7.0.03,8.015,20]henicosa-1(14),3,5,7,15,17,19-heptaene has a molecular weight of 307.46 g/mol, XLogP of 4.52, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-21-thia-11-azatetracyclo[12.7.0.03,8.015,20]henicosa-1(14),3,5,7,15,17,19-heptaene is sourced from PubChem (CID 122205438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).