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Chemical ID: 6890365

Cc1c2c(ncn(c2=O)CC(=O)Nc3cc(ccc3OC)OC)sc1C(=O)OCCOC

Chemical ID:

6890365

Name [?]:

2-methoxyethyl 3-[(2,5-dimethoxyphenyl)carbamoylmethyl]-9-methyl-2-oxo-7-thia-3,5-diazabicyclo[4.3.0]nona-4,8,10-triene-8-carboxylate

SMILES [?]:

Cc1c2c(ncn(c2=O)CC(=O)Nc3cc(ccc3OC)OC)sc1C(=O)OCCOC

InChi [?]:

InChI=1/C21H23N3O7S/c1-12-17-19(32-18(12)21(27)31-8-7-28-2)22-11-24(20(17)26)10-16(25)23-14-9-13(29-3)5-6-15(14)30-4/h5-6,9,11H,7-8,10H2,1-4H3,(H,23,25)

InChi Info:

AuxInfo=1/1/N:1,32,23,21,17,18,30,29,15,10,6,2,16,14,19,11,3,25,4,8,26,5,13,7,12,9,27,31,22,20,28,24/rA:32nCCCCNCNCOCCONCCCCCCOCOCSCCOOCCOC/rB:s1;s2;d3;s4;d5;s6;s3s7;d8;s7;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s19;s20;s16;s22;s4;d2s24;s25;d26;s26;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₃N₃O₇S
All Atoms:	55
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	8.65399
Area:	694.374
Solvation:	-8.70535
Coulombic:	-81.7549

Bond Count [?]

All:	34
Single:	25
Double:	9
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	461.489
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	0.23
LogP (Chemaxon):	1.14

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