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Chemical ID: 6800616
Chemical ID:
6800616
Name [?]:
methyl 3-[2-[2-(1H-pyridin-4-yl)ethylsulfanyl]acetyl]aminothiophene-2-carboxylate
SMILES [?]:
COC(=O)c1c(ccs1)NC(=O)CSCCc2cc[nH+]cc2
InChi [?]:
InChI=1/C15H16N2O3S2/c1-20-15(19)14-12(5-9-22-14)17-13(18)10-21-8-4-11-2-6-16-7-3-11/h2-3,5-7,9H,4,8,10H2,1H3,(H,17,18)/p+1
InChi Info:
AuxInfo=1/1/N:1,18,22,16,7,19,21,15,8,13,17,6,11,5,3,20,10,12,4,2,14,9/E:(2,3)(6,7)/rA:22nCOCOCCCCSNCOCSCCCCCN+CC/rB:s1;s2;d3;s3;d5;s6;d7;s5s8;s6;s10;d11;s11;s13;s14;s15;s16;s17;d18;s19;d20;d17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H17N2O3S2+ |
All Atoms: | 39 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -23.4176 |
Area: | 556.383 |
Solvation: | -37.3272 |
Coulombic: | -30.4474 |
Bond Count [?]
All: | 23 |
Single: | 16 |
Double: | 7 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 337.439 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.05 |
LogP (Chemaxon): | 2.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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