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Chemical ID: 5993527

CCOC(=O)C1=C(N(C(=S)NC1c2cccc(c2)NC(=O)c3ccc4c(c3)OCO4)C)C

Chemical ID:

5993527

Name [?]:

ethyl 4-(3-benzo[1,3]dioxol-5-ylcarbonylaminophenyl)-1,6-dimethyl-2-thioxo-3,4-dihydropyrimidine-5-carboxylate

SMILES [?]:

CCOC(=O)C1=C(N(C(=S)NC1c2cccc(c2)NC(=O)c3ccc4c(c3)OCO4)C)C

InChi [?]:

InChI=1/C23H23N3O5S/c1-4-29-22(28)19-13(2)26(3)23(32)25-20(19)14-6-5-7-16(10-14)24-21(27)15-8-9-17-18(11-15)31-12-30-17/h5-11,20H,4,12H2,1-3H3,(H,24,27)(H,25,32)

InChi Info:

AuxInfo=1/1/N:1,32,31,2,15,14,16,23,24,18,27,29,7,13,22,17,25,26,6,12,20,4,9,19,11,8,21,5,3,30,28,10/rA:32cCCOCOCCNCSNCCCCCCCNCOCCCCCCOCOCC/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;s26;s28;s25s29;s8;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₃N₃O₅S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	11.5664
Area:	640.105
Solvation:	-4.43623
Coulombic:	-76.2908

Bond Count [?]

All:	35
Single:	25
Double:	10
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	453.512
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	3.52
LogP (Chemaxon):	2.29

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