(1S,10R)-11-[(5-methylthiophen-2-yl)methyl]-11-azatricyclo[8.2.2.03,8]tetradeca-3,5,7-triene

C19H23NS — CID 91302705

IUPAC(1S,10R)-11-[(5-methylthiophen-2-yl)methyl]-11-azatricyclo[8.2.2.03,8]tetradeca-3,5,7-triene
SMILESCc1ccc(CN2C[C@H]3CC[C@@H]2Cc2ccccc2C3)s1
InChIInChI=1S/C19H23NS/c1-14-6-9-19(21-14)13-20-12-15-7-8-18(20)11-17-5-3-2-4-16(17)10-15/h2-6,9,15,18H,7-8,10-13H2,1H3/t15-,18+/m0/s1
InChIKeyNFACNGJNMBHIPS-MAUKXSAKSA-N
MW297.47 g/mol
LogP4.44
Rot. Bonds2

About (1S,10R)-11-[(5-methylthiophen-2-yl)methyl]-11-azatricyclo[8.2.2.03,8]tetradeca-3,5,7-triene

(1S,10R)-11-[(5-methylthiophen-2-yl)methyl]-11-azatricyclo[8.2.2.03,8]tetradeca-3,5,7-triene (PubChem CID 91302705) has the molecular formula C19H23NS and a molecular weight of 297.47 g/mol. Its IUPAC name is (1S,10R)-11-[(5-methylthiophen-2-yl)methyl]-11-azatricyclo[8.2.2.03,8]tetradeca-3,5,7-triene.

Molecular Properties

Compound Name(1S,10R)-11-[(5-methylthiophen-2-yl)methyl]-11-azatricyclo[8.2.2.03,8]tetradeca-3,5,7-triene
PubChem CID91302705
Molecular FormulaC19H23NS
Molecular Weight297.47 g/mol
Exact Mass297.16
IUPAC Name(1S,10R)-11-[(5-methylthiophen-2-yl)methyl]-11-azatricyclo[8.2.2.03,8]tetradeca-3,5,7-triene
SMILESCc1ccc(CN2C[C@H]3CC[C@@H]2Cc2ccccc2C3)s1
InChIInChI=1S/C19H23NS/c1-14-6-9-19(21-14)13-20-12-15-7-8-18(20)11-17-5-3-2-4-16(17)10-15/h2-6,9,15,18H,7-8,10-13H2,1H3/t15-,18+/m0/s1
InChIKeyNFACNGJNMBHIPS-MAUKXSAKSA-N
XLogP4.44
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.47
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,10R)-11-[(5-methylthiophen-2-yl)methyl]-11-azatricyclo[8.2.2.03,8]tetradeca-3,5,7-triene?
The IUPAC name of (1S,10R)-11-[(5-methylthiophen-2-yl)methyl]-11-azatricyclo[8.2.2.03,8]tetradeca-3,5,7-triene (CID 91302705) is (1S,10R)-11-[(5-methylthiophen-2-yl)methyl]-11-azatricyclo[8.2.2.03,8]tetradeca-3,5,7-triene.
What is the SMILES notation for (1S,10R)-11-[(5-methylthiophen-2-yl)methyl]-11-azatricyclo[8.2.2.03,8]tetradeca-3,5,7-triene?
The canonical SMILES for (1S,10R)-11-[(5-methylthiophen-2-yl)methyl]-11-azatricyclo[8.2.2.03,8]tetradeca-3,5,7-triene is Cc1ccc(CN2C[C@H]3CC[C@@H]2Cc2ccccc2C3)s1.
What is the InChIKey of (1S,10R)-11-[(5-methylthiophen-2-yl)methyl]-11-azatricyclo[8.2.2.03,8]tetradeca-3,5,7-triene?
The InChIKey is NFACNGJNMBHIPS-MAUKXSAKSA-N. The full InChI is InChI=1S/C19H23NS/c1-14-6-9-19(21-14)13-20-12-15-7-8-18(20)11-17-5-3-2-4-16(17)10-15/h2-6,9,15,18H,7-8,10-13H2,1H3/t15-,18+/m0/s1.
What are the key properties of (1S,10R)-11-[(5-methylthiophen-2-yl)methyl]-11-azatricyclo[8.2.2.03,8]tetradeca-3,5,7-triene?
(1S,10R)-11-[(5-methylthiophen-2-yl)methyl]-11-azatricyclo[8.2.2.03,8]tetradeca-3,5,7-triene has a molecular weight of 297.47 g/mol, XLogP of 4.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10R)-11-[(5-methylthiophen-2-yl)methyl]-11-azatricyclo[8.2.2.03,8]tetradeca-3,5,7-triene is sourced from PubChem (CID 91302705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).