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Chemical ID: 7509755

COc1ccc(cc1)c2c(c(=O)[nH]c(n2)SCC(=O)Nc3ccc(cc3)Cl)C#N

Chemical ID:

7509755

Name [?]:

N-(4-chlorophenyl)-2-[[5-cyano-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide

SMILES [?]:

COc1ccc(cc1)c2c(c(=O)[nH]c(n2)SCC(=O)Nc3ccc(cc3)Cl)C#N

InChi [?]:

InChI=1/C20H15ClN4O3S/c1-28-15-8-2-12(3-9-15)18-16(10-22)19(27)25-20(24-18)29-11-17(26)23-14-6-4-13(21)5-7-14/h2-9H,11H2,1H3,(H,23,26)(H,24,25,27)

InChi Info:

AuxInfo=1/1/N:1,5,7,23,25,22,26,4,8,28,17,6,24,21,3,10,18,9,11,14,27,29,20,15,13,19,12,2,16/E:(2,3)(4,5)(6,7)(8,9)/rA:29nCOCCCCCCCCCONCNSCCONCCCCCCClCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;d11;s11;s13;s9d14;s14;s16;s17;d18;s18;s20;s21;d22;s23;d24;d21s25;s24;s10;t28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₅ClN₄O₃S
All Atoms:	44
Heavy Atoms:	29
Chiral Atoms:	None

ZAP Information [?]

Total:	10.9481
Area:	651.685
Solvation:	-5.34402
Coulombic:	-57.1563

Bond Count [?]

All:	31
Single:	20
Double:	10
Rotors:	7
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	2.7
LogP (Chemaxon):	None

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

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