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Chemical ID: 5993540

CCOC(=O)C1=C(N(C(=S)NC1c2cccc(c2)NC(=O)c3ccccc3OC)C)C

Chemical ID:

5993540

Name [?]:

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

SMILES [?]:

CCOC(=O)C1=C(N(C(=S)NC1c2cccc(c2)NC(=O)c3ccccc3OC)C)C

InChi [?]:

InChI=1/C23H25N3O4S/c1-5-30-22(28)19-14(2)26(3)23(31)25-20(19)15-9-8-10-16(13-15)24-21(27)17-11-6-7-12-18(17)29-4/h6-13,20H,5H2,1-4H3,(H,24,27)(H,25,31)

InChi Info:

AuxInfo=1/1/N:1,31,30,29,2,24,25,15,14,16,23,26,18,7,13,17,22,27,6,12,20,4,9,19,11,8,21,5,28,3,10/rA:31cCCOCOCCNCSNCCCCCCCNCOCCCCCCOCCC/rB:s1;s2;s3;d4;s4;d6;s7;s8;d9;s9;s6s11;s12;s13;d14;s15;d16;d13s17;s17;s19;d20;s20;s22;d23;s24;d25;d22s26;s27;s28;s8;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₅N₃O₄S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	1

ZAP Information [?]

Total:	10.914
Area:	630.757
Solvation:	-4.8549
Coulombic:	-67.2583

Bond Count [?]

All:	33
Single:	23
Double:	10
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	439.528
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	3.68
LogP (Chemaxon):	2.35

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

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Chemical Mix	Source	External ID	Descriptor	Value