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Chemical ID: 4608988
Chemical ID:
4608988
Name [?]:
ethyl 2-(4-methylbenzoyl)amino-4-(p-tolyl)thiophene-3-carboxylate
SMILES [?]:
CCOC(=O)c1c(csc1NC(=O)c2ccc(cc2)C)c3ccc(cc3)C
InChi [?]:
InChI=1/C22H21NO3S/c1-4-26-22(25)19-18(16-9-5-14(2)6-10-16)13-27-21(19)23-20(24)17-11-7-15(3)8-12-17/h5-13H,4H2,1-3H3,(H,23,24)
InChi Info:
AuxInfo=1/1/N:1,27,20,2,23,25,16,18,22,26,15,19,8,24,17,21,14,7,6,12,10,4,11,13,5,3,9/E:(5,6)(7,8)(9,10)(11,12)/rA:27nCCOCOCCCSCNCOCCCCCCCCCCCCCC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d6s9;s10;s11;d12;s12;s14;d15;s16;d17;d14s18;s17;s7;s21;d22;s23;d24;d21s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H21NO3S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.255 |
Area: | 606.48 |
Solvation: | -2.90697 |
Coulombic: | -43.4326 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 379.473 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.86 |
LogP (Chemaxon): | 5.86 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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