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Chemical ID: 7025286

CC1=C(C(n2c(=O)c(=CC3CCC=CC3)sc2=N1)c4ccc(cc4)OC)C(=O)OCC=C

Chemical ID:

7025286

Name [?]:

allyl 8-(1-cyclohex-3-enylmethylene)-2-(4-methoxyphenyl)-4-methyl-9-oxo-7-thia-1,5-diazabicyclo[4.3.0]nona-3,5-diene-3-carboxylate

SMILES [?]:

CC1=C(C(n2c(=O)c(=CC3CCC=CC3)sc2=N1)c4ccc(cc4)OC)C(=O)OCC=C

InChi [?]:

InChI=1/C25H26N2O4S/c1-4-14-31-24(29)21-16(2)26-25-27(22(21)18-10-12-19(30-3)13-11-18)23(28)20(32-25)15-17-8-6-5-7-9-17/h4-6,10-13,15,17,22H,1,7-9,14H2,2-3H3

InChi Info:

AuxInfo=1/0/N:32,1,26,31,13,14,12,15,11,20,24,21,23,30,9,2,10,19,22,8,3,4,6,27,17,18,5,7,28,25,29,16/E:(10,11)(12,13)/rA:32cCCCCNCOCCCCCCCCSCNCCCCCCOCCOOCCC/rB:s1;d2;s3;s4;s5;d6;s6;w8;s9;s10;s11;s12;d13;s10s14;s8;s5s16;s2d17;s4;s19;d20;s21;d22;d19s23;s22;s25;s3;d27;s27;s29;s30;d31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₆N₂O₄S
All Atoms:	58
Heavy Atoms:	32
Chiral Atoms:	2

ZAP Information [?]

Total:	12.8812
Area:	660.865
Solvation:	-3.64046
Coulombic:	-54.0905

Bond Count [?]

All:	35
Single:	25
Double:	10
Rotors:	7
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	450.551
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	4.2
LogP (Chemaxon):	4.29

Name Annotations

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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