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Chemical ID: 6770478

CCOC(CNC(=O)c1c(c2c(s1)ncn(c2=O)Cc3ccccc3Cl)C)OCC

Chemical ID:

6770478

Name [?]:

3-[(2-chlorophenyl)methyl]-N-(2,2-diethoxyethyl)-9-methyl-2-oxo-7-thia-3,5-diazabicyclo[4.3.0]nona-4,8,10-triene-8-carboxamide

SMILES [?]:

CCOC(CNC(=O)c1c(c2c(s1)ncn(c2=O)Cc3ccccc3Cl)C)OCC

InChi [?]:

InChI=1/C21H24ClN3O4S/c1-4-28-16(29-5-2)10-23-19(26)18-13(3)17-20(30-18)24-12-25(21(17)27)11-14-8-6-7-9-15(14)22/h6-9,12,16H,4-5,10-11H2,1-3H3,(H,23,26)

InChi Info:

AuxInfo=1/1/N:1,30,27,2,29,22,23,21,24,5,19,15,10,20,25,4,11,9,7,12,17,26,6,14,16,8,18,3,28,13/E:(1,2)(4,5)(28,29)/rA:30nCCOCCNCOCCCCSNCNCOCCCCCCCClCOCC/rB:s1;s2;s3;s4;s5;s6;d7;s7;d9;s10;d11;s9s12;s12;d14;s15;s11s16;d17;s16;s19;s20;d21;s22;d23;d20s24;s25;s10;s4;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₄ClN₃O₄S
All Atoms:	54
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	11.6589
Area:	671.259
Solvation:	-5.12258
Coulombic:	-61.3462

Bond Count [?]

All:	32
Single:	24
Double:	8
Rotors:	10
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	449.952
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	2.3
LogP (Chemaxon):	3.06

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