(4S)-6,7-dichloro-4-[(3S)-3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one

C20H24Cl2N2O2S — CID 15730171

IUPAC(4S)-6,7-dichloro-4-[(3S)-3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one
SMILESO=C1CC[C@H](C(=O)N2CCSC[C@@H]2CN2CCCC2)c2cc(Cl)c(Cl)cc21
InChIInChI=1S/C20H24Cl2N2O2S/c21-17-9-15-14(3-4-19(25)16(15)10-18(17)22)20(26)24-7-8-27-12-13(24)11-23-5-1-2-6-23/h9-10,13-14H,1-8,11-12H2/t13-,14-/m0/s1
InChIKeyDSZXVGDJKHVIMU-KBPBESRZSA-N
MW427.40 g/mol
LogP4.09
Rot. Bonds3

About (4S)-6,7-dichloro-4-[(3S)-3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one

(4S)-6,7-dichloro-4-[(3S)-3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 15730171) has the molecular formula C20H24Cl2N2O2S and a molecular weight of 427.40 g/mol. Its IUPAC name is (4S)-6,7-dichloro-4-[(3S)-3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name(4S)-6,7-dichloro-4-[(3S)-3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one
PubChem CID15730171
Molecular FormulaC20H24Cl2N2O2S
Molecular Weight427.40 g/mol
Exact Mass426.09
IUPAC Name(4S)-6,7-dichloro-4-[(3S)-3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one
SMILESO=C1CC[C@H](C(=O)N2CCSC[C@@H]2CN2CCCC2)c2cc(Cl)c(Cl)cc21
InChIInChI=1S/C20H24Cl2N2O2S/c21-17-9-15-14(3-4-19(25)16(15)10-18(17)22)20(26)24-7-8-27-12-13(24)11-23-5-1-2-6-23/h9-10,13-14H,1-8,11-12H2/t13-,14-/m0/s1
InChIKeyDSZXVGDJKHVIMU-KBPBESRZSA-N
XLogP4.09
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.40
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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
R 84760
CID 133035
(5,6-dichloro-2,3-dihydro-1H-inden-1-yl)-[3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]methanone
CID 12087614
5,6-Dichloro-3-[2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-2,3-dihydroinden-1-one
CID 15132408
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
6,7-dichloro-4-[3-(piperidin-1-ylmethyl)thiomorpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one
CID 18914984
(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
R-84760 free base
CID 133036
3-(1-Pyrrolidinylmethyl)-4-(5,6-dichloro-1-indancarbonyl)-tetrahydro-1,4-thiazine hydrochloride
CID 18432873

Frequently Asked Questions

What is the IUPAC name of (4S)-6,7-dichloro-4-[(3S)-3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of (4S)-6,7-dichloro-4-[(3S)-3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one (CID 15730171) is (4S)-6,7-dichloro-4-[(3S)-3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for (4S)-6,7-dichloro-4-[(3S)-3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for (4S)-6,7-dichloro-4-[(3S)-3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one is O=C1CC[C@H](C(=O)N2CCSC[C@@H]2CN2CCCC2)c2cc(Cl)c(Cl)cc21.
What is the InChIKey of (4S)-6,7-dichloro-4-[(3S)-3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is DSZXVGDJKHVIMU-KBPBESRZSA-N. The full InChI is InChI=1S/C20H24Cl2N2O2S/c21-17-9-15-14(3-4-19(25)16(15)10-18(17)22)20(26)24-7-8-27-12-13(24)11-23-5-1-2-6-23/h9-10,13-14H,1-8,11-12H2/t13-,14-/m0/s1.
What are the key properties of (4S)-6,7-dichloro-4-[(3S)-3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one?
(4S)-6,7-dichloro-4-[(3S)-3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 427.40 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6,7-dichloro-4-[(3S)-3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 15730171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).