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Chemical ID: 6877149

CC(C(=O)OCc1ccccc1)n2cnc3c(c2=O)c(cs3)c4ccc(c(c4)OC)OC

Chemical ID:

6877149

Name [?]:

benzyl 2-[7-(3,4-dimethoxyphenyl)-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]propanoate

SMILES [?]:

CC(C(=O)OCc1ccccc1)n2cnc3c(c2=O)c(cs3)c4ccc(c(c4)OC)OC

InChi [?]:

InChI=1/C24H22N2O5S/c1-15(24(28)31-12-16-7-5-4-6-8-16)26-14-25-22-21(23(26)27)18(13-32-22)17-9-10-19(29-2)20(11-17)30-3/h4-11,13-15H,12H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,32,30,10,9,11,8,12,24,25,28,6,21,14,2,7,23,20,26,27,17,16,18,3,15,13,19,4,31,29,5,22/E:(5,6)(7,8)/rA:32cCCCOOCCCCCCCNCNCCCOCCSCCCCCCOCOC/rB:s1;s2;d3;s3;s5;s6;s7;d8;s9;d10;d7s11;s2;s13;d14;s15;d16;s13s17;d18;s17;d20;s16s21;s20;s23;d24;s25;d26;d23s27;s27;s29;s26;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₂N₂O₅S
All Atoms:	54
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	10.3699
Area:	676.317
Solvation:	-6.53803
Coulombic:	-56.916

Bond Count [?]

All:	35
Single:	24
Double:	11
Rotors:	8
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	450.508
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	3.55
LogP (Chemaxon):	4.03

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

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Chemical Mix	Source	External ID	Descriptor	Value