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Chemical ID: 4447088
Chemical ID:
4447088
Name [?]:
methyl 4-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]aminobenzoate
SMILES [?]:
Cc1cc(=O)[nH]c(n1)SCC(=O)Nc2ccc(cc2)C(=O)OC
InChi [?]:
InChI=1/C15H15N3O4S/c1-9-7-12(19)18-15(16-9)23-8-13(20)17-11-5-3-10(4-6-11)14(21)22-2/h3-7H,8H2,1-2H3,(H,17,20)(H,16,18,19)
InChi Info:
AuxInfo=1/1/N:1,23,16,18,15,19,3,10,2,17,14,4,11,20,7,8,13,6,5,12,21,22,9/E:(3,4)(5,6)/rA:23nCCCCONCNSCCONCCCCCCCOOC/rB:s1;d2;s3;d4;s4;s6;s2d7;s7;s9;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s17;d20;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H15N3O4S |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.48073 |
Area: | 551.489 |
Solvation: | -4.30649 |
Coulombic: | -64.6594 |
Bond Count [?]
All: | 24 |
Single: | 16 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 333.363 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 0.74 |
LogP (Chemaxon): | 1.28 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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