2-methyl-1-(6-thianthren-1-yl-1,2,3,4-tetrahydronaphthalen-2-yl)pyrrolidine

C27H27NS2 — CID 68929215

IUPAC2-methyl-1-(6-thianthren-1-yl-1,2,3,4-tetrahydronaphthalen-2-yl)pyrrolidine
SMILESCC1CCCN1C1CCc2cc(-c3cccc4c3Sc3ccccc3S4)ccc2C1
InChIInChI=1S/C27H27NS2/c1-18-6-5-15-28(18)22-14-13-19-16-21(12-11-20(19)17-22)23-7-4-10-26-27(23)30-25-9-3-2-8-24(25)29-26/h2-4,7-12,16,18,22H,5-6,13-15,17H2,1H3
InChIKeyMEOGUUXRFWTSMP-UHFFFAOYSA-N
MW429.65 g/mol
LogP7.31
Rot. Bonds2

About 2-methyl-1-(6-thianthren-1-yl-1,2,3,4-tetrahydronaphthalen-2-yl)pyrrolidine

2-methyl-1-(6-thianthren-1-yl-1,2,3,4-tetrahydronaphthalen-2-yl)pyrrolidine (PubChem CID 68929215) has the molecular formula C27H27NS2 and a molecular weight of 429.65 g/mol. Its IUPAC name is 2-methyl-1-(6-thianthren-1-yl-1,2,3,4-tetrahydronaphthalen-2-yl)pyrrolidine.

Molecular Properties

Compound Name2-methyl-1-(6-thianthren-1-yl-1,2,3,4-tetrahydronaphthalen-2-yl)pyrrolidine
PubChem CID68929215
Molecular FormulaC27H27NS2
Molecular Weight429.65 g/mol
Exact Mass429.16
IUPAC Name2-methyl-1-(6-thianthren-1-yl-1,2,3,4-tetrahydronaphthalen-2-yl)pyrrolidine
SMILESCC1CCCN1C1CCc2cc(-c3cccc4c3Sc3ccccc3S4)ccc2C1
InChIInChI=1S/C27H27NS2/c1-18-6-5-15-28(18)22-14-13-19-16-21(12-11-20(19)17-22)23-7-4-10-26-27(23)30-25-9-3-2-8-24(25)29-26/h2-4,7-12,16,18,22H,5-6,13-15,17H2,1H3
InChIKeyMEOGUUXRFWTSMP-UHFFFAOYSA-N
XLogP7.31
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.65
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(6-thianthren-1-yl-1,2,3,4-tetrahydronaphthalen-2-yl)pyrrolidine?
The IUPAC name of 2-methyl-1-(6-thianthren-1-yl-1,2,3,4-tetrahydronaphthalen-2-yl)pyrrolidine (CID 68929215) is 2-methyl-1-(6-thianthren-1-yl-1,2,3,4-tetrahydronaphthalen-2-yl)pyrrolidine.
What is the SMILES notation for 2-methyl-1-(6-thianthren-1-yl-1,2,3,4-tetrahydronaphthalen-2-yl)pyrrolidine?
The canonical SMILES for 2-methyl-1-(6-thianthren-1-yl-1,2,3,4-tetrahydronaphthalen-2-yl)pyrrolidine is CC1CCCN1C1CCc2cc(-c3cccc4c3Sc3ccccc3S4)ccc2C1.
What is the InChIKey of 2-methyl-1-(6-thianthren-1-yl-1,2,3,4-tetrahydronaphthalen-2-yl)pyrrolidine?
The InChIKey is MEOGUUXRFWTSMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NS2/c1-18-6-5-15-28(18)22-14-13-19-16-21(12-11-20(19)17-22)23-7-4-10-26-27(23)30-25-9-3-2-8-24(25)29-26/h2-4,7-12,16,18,22H,5-6,13-15,17H2,1H3.
What are the key properties of 2-methyl-1-(6-thianthren-1-yl-1,2,3,4-tetrahydronaphthalen-2-yl)pyrrolidine?
2-methyl-1-(6-thianthren-1-yl-1,2,3,4-tetrahydronaphthalen-2-yl)pyrrolidine has a molecular weight of 429.65 g/mol, XLogP of 7.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(6-thianthren-1-yl-1,2,3,4-tetrahydronaphthalen-2-yl)pyrrolidine is sourced from PubChem (CID 68929215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).