ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4422043

Chemical ID:

4422043

Name [?]:

ethyl 2-[(2-hydroxy-5-methoxy-phenyl)methylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate

SMILES [?]:

CCOC(=O)c1c2c(sc1NCc3cc(ccc3O)OC)CCCC2

InChi [?]:

InChI=1/C19H23NO4S/c1-3-24-19(22)17-14-6-4-5-7-16(14)25-18(17)20-11-12-10-13(23-2)8-9-15(12)21/h8-10,20-21H,3-7,11H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,21,2,24,23,25,22,16,17,14,12,13,15,7,18,8,6,10,4,11,19,5,20,3,9/rA:25nCCOCOCCCSCNCCCCCCCOOCCCCC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d6s9;s10;s11;s12;s13;d14;s15;d16;d13s17;s18;s15;s20;s8;s22;s23;s7s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₃NO₄S
All Atoms:	25
Heavy Atoms:	25
Chiral Atoms:	0

ZAP Information [?]

Total:	10.2704
Area:	579.481
Solvation:	-4.21662
Coulombic:	-55.3419

Bond Count [?]

All:	27
Single:	21
Double:	6
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	361.456
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	3.39
LogP (Chemaxon):	3.82

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