Chemical ID: 4151080

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

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Descriptor Annotations

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