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Chemical ID: 5997954

CCOC(=O)C1=C(N(C(=S)NC1c2ccc(cc2)NC(=O)Cc3cccs3)C)C

Chemical ID:

5997954

Name [?]:

ethyl 1,6-dimethyl-4-[4-[2-(2-thienyl)acetyl]aminophenyl]-2-thioxo-3,4-dihydropyrimidine-5-carboxylate

SMILES [?]:

CCOC(=O)C1=C(N(C(=S)NC1c2ccc(cc2)NC(=O)Cc3cccs3)C)C

InChi [?]:

InChI=1/C21H23N3O3S2/c1-4-27-20(26)18-13(2)24(3)21(28)23-19(18)14-7-9-15(10-8-14)22-17(25)12-16-6-5-11-29-16/h5-11,19H,4,12H2,1-3H3,(H,22,25)(H,23,28)

InChi Info:

AuxInfo=1/1/N:1,29,28,2,25,24,14,18,15,17,26,22,7,13,16,23,20,6,12,4,9,19,11,8,21,5,3,10,27/E:(7,8)(9,10)/rA:29cCCOCOCCNCSNCCCCCCCNCOCCCCCSCC/rB:s1;s2;s3;d4;s4;d6;s7;s8;d9;s9;s6s11;s12;s13;d14;s15;d16;d13s17;s16;s19;d20;s20;s22;d23;s24;d25;s23s26;s8;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₃N₃O₃S₂
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	1

ZAP Information [?]

Total:	12.3271
Area:	634.994
Solvation:	-3.54777
Coulombic:	-59.2639

Bond Count [?]

All:	31
Single:	22
Double:	9
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	429.558
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	2.64
LogP (Chemaxon):	2.13

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