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Chemical ID: 5286262

COC(=O)c1c2c(sc1NC(=O)C(=Cc3ccc(o3)c4ccc(cc4Cl)Cl)C#N)CCCC2

Chemical ID:

5286262

Name [?]:

methyl 2-[2-cyano-3-[5-(2,4-dichlorophenyl)-2-furyl]-prop-2-enoyl]amino-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate

SMILES [?]:

COC(=O)c1c2c(sc1NC(=O)C(=Cc3ccc(o3)c4ccc(cc4Cl)Cl)C#N)CCCC2

InChi [?]:

InChI=1/C24H18Cl2N2O4S/c1-31-24(30)21-17-4-2-3-5-20(17)33-23(21)28-22(29)13(12-27)10-15-7-9-19(32-15)16-8-6-14(25)11-18(16)26/h6-11H,2-5H2,1H3,(H,28,29)

InChi Info:

AuxInfo=1/1/N:1,32,31,33,30,22,16,21,17,14,24,28,13,23,15,20,6,25,18,7,5,11,9,3,27,26,29,10,12,4,2,19,8/rA:33nCOCOCCCSCNCOCCCCCCOCCCCCCClClCNCCCC/rB:s1;s2;d3;s3;s5;d6;s7;d5s8;s9;s10;d11;s11;w13;s14;d15;s16;d17;s15s18;s18;s20;d21;s22;d23;d20s24;s25;s23;s13;t28;s7;s30;s31;s6s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₁₈Cl₂N₂O₄S
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	12.123
Area:	678.534
Solvation:	-4.84037
Coulombic:	-51.0461

Bond Count [?]

All:	36
Single:	25
Double:	10
Rotors:	7
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	501.382
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	5.68
LogP (Chemaxon):	5.59

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