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Chemical ID: 5993124

CC1=C(C(NC(=S)N1C)c2ccc(cc2)NC(=O)c3cccs3)C(=O)OCCOC

Chemical ID:

5993124

Name [?]:

2-methoxyethyl 1,6-dimethyl-4-[4-(2-thienylcarbonylamino)phenyl]-2-thioxo-3,4-dihydropyrimidine-5-carboxylate

SMILES [?]:

CC1=C(C(NC(=S)N1C)c2ccc(cc2)NC(=O)c3cccs3)C(=O)OCCOC

InChi [?]:

InChI=1/C21H23N3O4S2/c1-13-17(20(26)28-11-10-27-3)18(23-21(29)24(13)2)14-6-8-15(9-7-14)22-19(25)16-5-4-12-30-16/h4-9,12,18H,10-11H2,1-3H3,(H,22,25)(H,23,29)

InChi Info:

AuxInfo=1/1/N:1,9,30,21,20,11,15,12,14,28,27,22,2,10,13,19,3,4,17,24,6,16,5,8,18,25,29,26,7,23/E:(6,7)(8,9)/rA:30cCCCCNCSNCCCCCCCNCOCCCCSCOOCCOC/rB:s1;d2;s3;s4;s5;d6;s2s6;s8;s4;s10;d11;s12;d13;d10s14;s13;s16;d17;s17;d19;s20;d21;s19s22;s3;d24;s24;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₃N₃O₄S₂
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	1

ZAP Information [?]

Total:	11.8932
Area:	657.388
Solvation:	-4.54149
Coulombic:	-68.923

Bond Count [?]

All:	32
Single:	23
Double:	9
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	445.557
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	2.18
LogP (Chemaxon):	1.51

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