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Chemical ID: 4151080
Chemical ID:
4151080
Name [?]:
2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-6-methyl-4,5,6,7-tetrahydrobenzothiophene-3-carboxamide
SMILES [?]:
CC1CCc2c(sc(c2C(=O)N)NC(=O)C=Cc3ccc(c(c3)OC)OC)C1
InChi [?]:
InChI=1/C21H24N2O4S/c1-12-4-7-14-17(10-12)28-21(19(14)20(22)25)23-18(24)9-6-13-5-8-15(26-2)16(11-13)27-3/h5-6,8-9,11-12H,4,7,10H2,1-3H3,(H2,22,25)(H,23,24)
InChi Info:
AuxInfo=1/1/N:1,27,25,3,19,17,4,20,16,28,23,2,18,5,21,22,6,14,9,10,8,12,13,15,11,26,24,7/rA:28cCCCCCCSCCCONNCOCCCCCCCCOCOCC/rB:s1;s2;s3;s4;d5;s6;s7;s5d8;s9;d10;s10;s8;s13;d14;s14;w16;s17;s18;d19;s20;d21;d18s22;s22;s24;s21;s26;s2s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H24N2O4S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.56097 |
Area: | 608.089 |
Solvation: | -6.64125 |
Coulombic: | -60.7148 |
Bond Count [?]
All: | 30 |
Single: | 22 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 400.492 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 6 |
XLogP: | 2.37 |
LogP (Chemaxon): | 3.24 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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