[(1S)-5,6-dichloro-2,3-dihydro-1H-inden-1-yl]-[(3S)-3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]methanone;hydrochloride

C19H25Cl3N2OS — CID 67721121

IUPAC[(1S)-5,6-dichloro-2,3-dihydro-1H-inden-1-yl]-[(3S)-3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]methanone;hydrochloride
SMILESCl.O=C([C@H]1CCc2cc(Cl)c(Cl)cc21)N1CCSC[C@@H]1CN1CCCC1
InChIInChI=1S/C19H24Cl2N2OS.ClH/c20-17-9-13-3-4-15(16(13)10-18(17)21)19(24)23-7-8-25-12-14(23)11-22-5-1-2-6-22;/h9-10,14-15H,1-8,11-12H2;1H/t14-,15-;/m0./s1
InChIKeyKSUNRZWFIKXTKO-YYLIZZNMSA-N
MW435.85 g/mol
LogP4.48
Rot. Bonds3

About [(1S)-5,6-dichloro-2,3-dihydro-1H-inden-1-yl]-[(3S)-3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]methanone;hydrochloride

[(1S)-5,6-dichloro-2,3-dihydro-1H-inden-1-yl]-[(3S)-3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]methanone;hydrochloride (PubChem CID 67721121) has the molecular formula C19H25Cl3N2OS and a molecular weight of 435.85 g/mol. Its IUPAC name is [(1S)-5,6-dichloro-2,3-dihydro-1H-inden-1-yl]-[(3S)-3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[(1S)-5,6-dichloro-2,3-dihydro-1H-inden-1-yl]-[(3S)-3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]methanone;hydrochloride
PubChem CID67721121
Molecular FormulaC19H25Cl3N2OS
Molecular Weight435.85 g/mol
Exact Mass434.08
IUPAC Name[(1S)-5,6-dichloro-2,3-dihydro-1H-inden-1-yl]-[(3S)-3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]methanone;hydrochloride
SMILESCl.O=C([C@H]1CCc2cc(Cl)c(Cl)cc21)N1CCSC[C@@H]1CN1CCCC1
InChIInChI=1S/C19H24Cl2N2OS.ClH/c20-17-9-13-3-4-15(16(13)10-18(17)21)19(24)23-7-8-25-12-14(23)11-22-5-1-2-6-22;/h9-10,14-15H,1-8,11-12H2;1H/t14-,15-;/m0./s1
InChIKeyKSUNRZWFIKXTKO-YYLIZZNMSA-N
XLogP4.48
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.85
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(1R)-5,6-Dichloro-2,3-dihydro-1H-inden-1-yl][(3R)-3-(1-pyrrolidinylmethyl)-4-thiomorpholinyl]methanone
CID 44307833
2-(3,4-Dichloro-phenyl)-1-(7-pyrrolidin-1-ylmethyl-1,4-dithia-8-aza-spiro[4.5]dec-8-yl)-ethanone
CID 15123251
R 84760
CID 133035
2-(3,4-dichlorophenyl)-N-[(2S)-1-(2,5-dihydropyrrol-1-yl)-4-methylsulfanylbutan-2-yl]-N-methylacetamide
CID 44313433
(5,6-dichloro-2,3-dihydro-1H-inden-1-yl)-[3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]methanone
CID 12087614
2-(3,4-Dichlorophenyl)-1-[3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]ethanone
CID 15730161
5,6-Dichloro-3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one
CID 15730164
5,6-Dichloro-3-[3-(piperidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one
CID 15730168
6,7-dichloro-4-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one
CID 15730170
(5,6-dichloro-2,3-dihydro-1H-inden-1-yl)-[3-(piperidin-1-ylmethyl)thiomorpholin-4-yl]methanone
CID 18914955
(6,7-Dichloro-1,2,3,4-tetrahydronaphthalen-1-yl)-[3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]methanone
CID 18915140
(6,7-Dichloro-1,2,3,4-tetrahydronaphthalen-1-yl)-[3-(piperidin-1-ylmethyl)thiomorpholin-4-yl]methanone
CID 18915174

Frequently Asked Questions

What is the IUPAC name of [(1S)-5,6-dichloro-2,3-dihydro-1H-inden-1-yl]-[(3S)-3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]methanone;hydrochloride?
The IUPAC name of [(1S)-5,6-dichloro-2,3-dihydro-1H-inden-1-yl]-[(3S)-3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]methanone;hydrochloride (CID 67721121) is [(1S)-5,6-dichloro-2,3-dihydro-1H-inden-1-yl]-[(3S)-3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]methanone;hydrochloride.
What is the SMILES notation for [(1S)-5,6-dichloro-2,3-dihydro-1H-inden-1-yl]-[(3S)-3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]methanone;hydrochloride?
The canonical SMILES for [(1S)-5,6-dichloro-2,3-dihydro-1H-inden-1-yl]-[(3S)-3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]methanone;hydrochloride is Cl.O=C([C@H]1CCc2cc(Cl)c(Cl)cc21)N1CCSC[C@@H]1CN1CCCC1.
What is the InChIKey of [(1S)-5,6-dichloro-2,3-dihydro-1H-inden-1-yl]-[(3S)-3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]methanone;hydrochloride?
The InChIKey is KSUNRZWFIKXTKO-YYLIZZNMSA-N. The full InChI is InChI=1S/C19H24Cl2N2OS.ClH/c20-17-9-13-3-4-15(16(13)10-18(17)21)19(24)23-7-8-25-12-14(23)11-22-5-1-2-6-22;/h9-10,14-15H,1-8,11-12H2;1H/t14-,15-;/m0./s1.
What are the key properties of [(1S)-5,6-dichloro-2,3-dihydro-1H-inden-1-yl]-[(3S)-3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]methanone;hydrochloride?
[(1S)-5,6-dichloro-2,3-dihydro-1H-inden-1-yl]-[(3S)-3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]methanone;hydrochloride has a molecular weight of 435.85 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-5,6-dichloro-2,3-dihydro-1H-inden-1-yl]-[(3S)-3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]methanone;hydrochloride is sourced from PubChem (CID 67721121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).