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Chemical ID: 6877115

CCOCCOC(=O)C(C)n1cnc2c(c1=O)c(c(s2)C)c3ccc(cc3)OCC

Chemical ID:

6877115

Name [?]:

2-ethoxyethyl 2-[7-(4-ethoxyphenyl)-8-methyl-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]propanoate

SMILES [?]:

CCOCCOC(=O)C(C)n1cnc2c(c1=O)c(c(s2)C)c3ccc(cc3)OCC

InChi [?]:

InChI=1/C22H26N2O5S/c1-5-27-11-12-29-22(26)14(3)24-13-23-20-19(21(24)25)18(15(4)30-20)16-7-9-17(10-8-16)28-6-2/h7-10,13-14H,5-6,11-12H2,1-4H3

InChi Info:

AuxInfo=1/0/N:1,30,10,21,2,29,23,27,24,26,4,5,12,9,19,22,25,18,15,14,16,7,13,11,17,8,3,28,6,20/E:(7,8)(9,10)/rA:30cCCOCCOCOCCNCNCCCOCCSCCCCCCCOCC/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;s9;s11;d12;s13;d14;s11s15;d16;s15;d18;s14s19;s19;s18;s22;d23;s24;d25;d22s26;s25;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₆N₂O₅S
All Atoms:	56
Heavy Atoms:	30
Chiral Atoms:	1

ZAP Information [?]

Total:	10.9047
Area:	676.525
Solvation:	-6.0084
Coulombic:	-56.2821

Bond Count [?]

All:	32
Single:	24
Double:	8
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	430.518
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	2.7
LogP (Chemaxon):	3.02

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value