Chemical ID: 6877368

CC1CCc2c(sc(c2C(=O)N)NC(=O)C=Cc3ccc(c(c3)OC)OC(C)C)C1
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

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Descriptor Annotations

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