(9S)-9-methyl-8-(2-methylphenyl)-4-thia-8-azatetracyclo[5.2.2.21,7.02,6]trideca-2,5-diene

C19H21NS — CID 137454769

IUPAC(9S)-9-methyl-8-(2-methylphenyl)-4-thia-8-azatetracyclo[5.2.2.21,7.02,6]trideca-2,5-diene
SMILESCc1ccccc1N1[C@@H](C)C23CCC1(CC2)c1cscc13
InChIInChI=1S/C19H21NS/c1-13-5-3-4-6-17(13)20-14(2)18-7-9-19(20,10-8-18)16-12-21-11-15(16)18/h3-6,11-12,14H,7-10H2,1-2H3/t14-,18?,19?/m0/s1
InChIKeyDHEPRHBDYRKWSD-YCMKEVRSSA-N
MW295.45 g/mol
LogP4.99
Rot. Bonds1

About (9S)-9-methyl-8-(2-methylphenyl)-4-thia-8-azatetracyclo[5.2.2.21,7.02,6]trideca-2,5-diene

(9S)-9-methyl-8-(2-methylphenyl)-4-thia-8-azatetracyclo[5.2.2.21,7.02,6]trideca-2,5-diene (PubChem CID 137454769) has the molecular formula C19H21NS and a molecular weight of 295.45 g/mol. Its IUPAC name is (9S)-9-methyl-8-(2-methylphenyl)-4-thia-8-azatetracyclo[5.2.2.21,7.02,6]trideca-2,5-diene.

Molecular Properties

Compound Name(9S)-9-methyl-8-(2-methylphenyl)-4-thia-8-azatetracyclo[5.2.2.21,7.02,6]trideca-2,5-diene
PubChem CID137454769
Molecular FormulaC19H21NS
Molecular Weight295.45 g/mol
Exact Mass295.14
IUPAC Name(9S)-9-methyl-8-(2-methylphenyl)-4-thia-8-azatetracyclo[5.2.2.21,7.02,6]trideca-2,5-diene
SMILESCc1ccccc1N1[C@@H](C)C23CCC1(CC2)c1cscc13
InChIInChI=1S/C19H21NS/c1-13-5-3-4-6-17(13)20-14(2)18-7-9-19(20,10-8-18)16-12-21-11-15(16)18/h3-6,11-12,14H,7-10H2,1-2H3/t14-,18?,19?/m0/s1
InChIKeyDHEPRHBDYRKWSD-YCMKEVRSSA-N
XLogP4.99
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (9S)-9-methyl-8-(2-methylphenyl)-4-thia-8-azatetracyclo[5.2.2.21,7.02,6]trideca-2,5-diene?
The IUPAC name of (9S)-9-methyl-8-(2-methylphenyl)-4-thia-8-azatetracyclo[5.2.2.21,7.02,6]trideca-2,5-diene (CID 137454769) is (9S)-9-methyl-8-(2-methylphenyl)-4-thia-8-azatetracyclo[5.2.2.21,7.02,6]trideca-2,5-diene.
What is the SMILES notation for (9S)-9-methyl-8-(2-methylphenyl)-4-thia-8-azatetracyclo[5.2.2.21,7.02,6]trideca-2,5-diene?
The canonical SMILES for (9S)-9-methyl-8-(2-methylphenyl)-4-thia-8-azatetracyclo[5.2.2.21,7.02,6]trideca-2,5-diene is Cc1ccccc1N1[C@@H](C)C23CCC1(CC2)c1cscc13.
What is the InChIKey of (9S)-9-methyl-8-(2-methylphenyl)-4-thia-8-azatetracyclo[5.2.2.21,7.02,6]trideca-2,5-diene?
The InChIKey is DHEPRHBDYRKWSD-YCMKEVRSSA-N. The full InChI is InChI=1S/C19H21NS/c1-13-5-3-4-6-17(13)20-14(2)18-7-9-19(20,10-8-18)16-12-21-11-15(16)18/h3-6,11-12,14H,7-10H2,1-2H3/t14-,18?,19?/m0/s1.
What are the key properties of (9S)-9-methyl-8-(2-methylphenyl)-4-thia-8-azatetracyclo[5.2.2.21,7.02,6]trideca-2,5-diene?
(9S)-9-methyl-8-(2-methylphenyl)-4-thia-8-azatetracyclo[5.2.2.21,7.02,6]trideca-2,5-diene has a molecular weight of 295.45 g/mol, XLogP of 4.99, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-9-methyl-8-(2-methylphenyl)-4-thia-8-azatetracyclo[5.2.2.21,7.02,6]trideca-2,5-diene is sourced from PubChem (CID 137454769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).