5,6-dimethyl-3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one

C21H28N2O2S — CID 18915083

IUPAC5,6-dimethyl-3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one
SMILESCc1cc2c(cc1C)C(C(=O)N1CCSCC1CN1CCCC1)CC2=O
InChIInChI=1S/C21H28N2O2S/c1-14-9-17-18(10-15(14)2)20(24)11-19(17)21(25)23-7-8-26-13-16(23)12-22-5-3-4-6-22/h9-10,16,19H,3-8,11-13H2,1-2H3
InChIKeySUZVXEWUTMWYOI-UHFFFAOYSA-N
MW372.53 g/mol
LogP3.01
Rot. Bonds3

About 5,6-dimethyl-3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one

5,6-dimethyl-3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one (PubChem CID 18915083) has the molecular formula C21H28N2O2S and a molecular weight of 372.53 g/mol. Its IUPAC name is 5,6-dimethyl-3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name5,6-dimethyl-3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one
PubChem CID18915083
Molecular FormulaC21H28N2O2S
Molecular Weight372.53 g/mol
Exact Mass372.19
IUPAC Name5,6-dimethyl-3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one
SMILESCc1cc2c(cc1C)C(C(=O)N1CCSCC1CN1CCCC1)CC2=O
InChIInChI=1S/C21H28N2O2S/c1-14-9-17-18(10-15(14)2)20(24)11-19(17)21(25)23-7-8-26-13-16(23)12-22-5-3-4-6-22/h9-10,16,19H,3-8,11-13H2,1-2H3
InChIKeySUZVXEWUTMWYOI-UHFFFAOYSA-N
XLogP3.01
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.53
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one?
The IUPAC name of 5,6-dimethyl-3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one (CID 18915083) is 5,6-dimethyl-3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one.
What is the SMILES notation for 5,6-dimethyl-3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one?
The canonical SMILES for 5,6-dimethyl-3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one is Cc1cc2c(cc1C)C(C(=O)N1CCSCC1CN1CCCC1)CC2=O.
What is the InChIKey of 5,6-dimethyl-3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one?
The InChIKey is SUZVXEWUTMWYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2S/c1-14-9-17-18(10-15(14)2)20(24)11-19(17)21(25)23-7-8-26-13-16(23)12-22-5-3-4-6-22/h9-10,16,19H,3-8,11-13H2,1-2H3.
What are the key properties of 5,6-dimethyl-3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one?
5,6-dimethyl-3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one has a molecular weight of 372.53 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one is sourced from PubChem (CID 18915083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).