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Chemical ID: 6877368
Chemical ID:
6877368
Name [?]:
2-[3-(4-isopropoxy-3-methoxy-phenyl)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(C)C)C1
InChi [?]:
InChI=1/C23H28N2O4S/c1-13(2)29-17-9-6-15(12-18(17)28-4)7-10-20(26)25-23-21(22(24)27)16-8-5-14(3)11-19(16)30-23/h6-7,9-10,12-14H,5,8,11H2,1-4H3,(H2,24,27)(H,25,26)
InChi Info:
AuxInfo=1/1/N:28,29,1,25,3,19,17,4,20,16,30,23,27,2,18,5,21,22,6,14,9,10,8,12,13,15,11,24,26,7/E:(1,2)/rA:30cCCCCCCSCCCONNCOCCCCCCCCOCOCCCC/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;s27;s27;s2s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H28N2O4S |
All Atoms: | 58 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.66052 |
Area: | 644.75 |
Solvation: | -6.45823 |
Coulombic: | -61.167 |
Bond Count [?]
All: | 32 |
Single: | 24 |
Double: | 8 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 428.546 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 6 |
XLogP: | 3.25 |
LogP (Chemaxon): | 3.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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