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Chemical ID: 7198144
Chemical ID:
7198144
Name [?]:
isopropyl 2-amino-5-(dimethylcarbamoyl)-4-methyl-thiophene-3-carboxylate
SMILES [?]:
Cc1c(c(sc1C(=O)N(C)C)N)C(=O)OC(C)C
InChi [?]:
InChI=1/C12H18N2O3S/c1-6(2)17-12(16)8-7(3)9(18-10(8)13)11(15)14(4)5/h6H,13H2,1-5H3
InChi Info:
AuxInfo=1/0/N:17,18,1,10,11,16,2,3,6,4,7,13,12,9,8,14,15,5/E:(1,2)(4,5)/rA:18nCCCCSCCONCCNCOOCCC/rB:s1;s2;d3;s4;d2s5;s6;d7;s7;s9;s9;s4;s3;d13;s13;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H18N2O3S |
All Atoms: | 36 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.11021 |
Area: | 452.641 |
Solvation: | -2.20581 |
Coulombic: | -53.5921 |
Bond Count [?]
All: | 18 |
Single: | 14 |
Double: | 4 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 270.349 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 1.08 |
LogP (Chemaxon): | 1.17 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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