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Chemical ID: 7025285

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

Chemical ID:

7025285

Name [?]:

methyl 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)OC

InChi [?]:

InChI=1/C23H24N2O4S/c1-14-19(22(27)29-3)20(16-9-11-17(28-2)12-10-16)25-21(26)18(30-23(25)24-14)13-15-7-5-4-6-8-15/h4-5,9-13,15,20H,6-8H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,26,30,13,14,12,15,11,20,24,21,23,9,2,10,19,22,8,3,4,6,27,17,18,5,7,28,25,29,16/E:(9,10)(11,12)/rA:30cCCCCNCOCCCCCCCCSCNCCCCCCOCCOOC/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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₄N₂O₄S
All Atoms:	54
Heavy Atoms:	30
Chiral Atoms:	2

ZAP Information [?]

Total:	11.6976
Area:	616.144
Solvation:	-3.70604
Coulombic:	-52.0841

Bond Count [?]

All:	33
Single:	24
Double:	9
Rotors:	5
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	424.514
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	3.58
LogP (Chemaxon):	3.55

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