7-chloro-4-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one

C20H25ClN2O2S — CID 15730169

IUPAC7-chloro-4-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one
SMILESO=C1CCC(C(=O)N2CCSCC2CN2CCCC2)c2ccc(Cl)cc21
InChIInChI=1S/C20H25ClN2O2S/c21-14-3-4-16-17(5-6-19(24)18(16)11-14)20(25)23-9-10-26-13-15(23)12-22-7-1-2-8-22/h3-4,11,15,17H,1-2,5-10,12-13H2
InChIKeyBWOOZKGBEIMTCF-UHFFFAOYSA-N
MW392.95 g/mol
LogP3.44
Rot. Bonds3

About 7-chloro-4-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one

7-chloro-4-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 15730169) has the molecular formula C20H25ClN2O2S and a molecular weight of 392.95 g/mol. Its IUPAC name is 7-chloro-4-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name7-chloro-4-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one
PubChem CID15730169
Molecular FormulaC20H25ClN2O2S
Molecular Weight392.95 g/mol
Exact Mass392.13
IUPAC Name7-chloro-4-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one
SMILESO=C1CCC(C(=O)N2CCSCC2CN2CCCC2)c2ccc(Cl)cc21
InChIInChI=1S/C20H25ClN2O2S/c21-14-3-4-16-17(5-6-19(24)18(16)11-14)20(25)23-9-10-26-13-15(23)12-22-7-1-2-8-22/h3-4,11,15,17H,1-2,5-10,12-13H2
InChIKeyBWOOZKGBEIMTCF-UHFFFAOYSA-N
XLogP3.44
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.95
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 7-chloro-4-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one (CID 15730169) is 7-chloro-4-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 7-chloro-4-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 7-chloro-4-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one is O=C1CCC(C(=O)N2CCSCC2CN2CCCC2)c2ccc(Cl)cc21.
What is the InChIKey of 7-chloro-4-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is BWOOZKGBEIMTCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2O2S/c21-14-3-4-16-17(5-6-19(24)18(16)11-14)20(25)23-9-10-26-13-15(23)12-22-7-1-2-8-22/h3-4,11,15,17H,1-2,5-10,12-13H2.
What are the key properties of 7-chloro-4-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one?
7-chloro-4-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 392.95 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 15730169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).