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Chemical ID: 6877096

CCOc1ccc(cc1)c2csc3c2c(=O)n(cn3)C(C)C(=O)OCC(C)C

Chemical ID:

6877096

Name [?]:

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

SMILES [?]:

CCOc1ccc(cc1)c2csc3c2c(=O)n(cn3)C(C)C(=O)OCC(C)C

InChi [?]:

InChI=1/C21H24N2O4S/c1-5-26-16-8-6-15(7-9-16)17-11-28-19-18(17)20(24)23(12-22-19)14(4)21(25)27-10-13(2)3/h6-9,11-14H,5,10H2,1-4H3

InChi Info:

AuxInfo=1/0/N:1,27,28,21,2,6,8,5,9,25,11,18,26,20,7,4,10,14,13,15,22,19,17,16,23,3,24,12/E:(2,3)(6,7)(8,9)/rA:28cCCOCCCCCCCCSCCCONCNCCCOOCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s11;s12;s10d13;s14;d15;s15;s17;s13d18;s17;s20;s20;d22;s22;s24;s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₄N₂O₄S
All Atoms:	52
Heavy Atoms:	28
Chiral Atoms:	1

ZAP Information [?]

Total:	11.6771
Area:	627.826
Solvation:	-4.01859
Coulombic:	-49.9192

Bond Count [?]

All:	30
Single:	22
Double:	8
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	400.492
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	3.69
LogP (Chemaxon):	4.06

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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