ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7400380

Chemical ID:

7400380

Name [?]:

(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(3-methyl-2-thienyl)-methanone

SMILES [?]:

Cc1ccsc1C(=O)N2CCc3cc(c(cc3C2)OC)OC

InChi [?]:

InChI=1/C17H19NO3S/c1-11-5-7-22-16(11)17(19)18-6-4-12-8-14(20-2)15(21-3)9-13(12)10-18/h5,7-9H,4,6,10H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,22,20,11,3,10,4,13,16,18,2,12,17,14,15,6,7,9,8,21,19,5/rA:22nCCCCSCCONCCCCCCCCCOCOC/rB:s1;s2;d3;s4;d2s5;s6;d7;s7;s9;s10;s11;s12;d13;s14;d15;d12s16;s9s17;s15;s19;s14;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₉NO₃S
All Atoms:	41
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	7.33863
Area:	494.738
Solvation:	-5.02983
Coulombic:	-32.342

Bond Count [?]

All:	24
Single:	18
Double:	6
Rotors:	4
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	317.404
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	1.86
LogP (Chemaxon):	2.33

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value