Chemical ID: 6887445

CC(C)c1ccc(cc1)C=C(C#N)C(=O)Nc2c(c3c(s2)CCCC3)C(=O)OC
Chemical ID:
6887445
Name [?]:
methyl 2-[2-cyano-3-(4-isopropylphenyl)-prop-2-enoyl]amino-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate
SMILES [?]:
CC(C)c1ccc(cc1)C=C(C#N)C(=O)Nc2c(c3c(s2)CCCC3)C(=O)OC
InChi [?]:
InChI=1/C23H24N2O3S/c1-14(2)16-10-8-15(9-11-16)12-17(13-24)21(26)25-22-20(23(27)28-3)18-6-4-5-7-19(18)29-22/h8-12,14H,4-7H2,1-3H3,(H,25,26)
InChi Info:
AuxInfo=1/1/N:1,3,29,24,23,25,22,6,8,5,9,10,12,2,7,4,11,19,20,18,14,17,26,13,16,15,27,28,21/E:(1,2)(8,9)(10,11)/rA:29nCCCCCCCCCCCCNCONCCCCSCCCCCOOC/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;w10;s11;t12;s11;d14;s14;s16;d17;s18;d19;s17s20;s20;s22;s23;s19s24;s18;d26;s26;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H24N2O3S
All Atoms:53
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:13.1059
Area:645.142
Solvation:-3.0226
Coulombic:-45.9123
Bond Count [?]
All:31
Single:22
Double:8
Rotors:7
Chiral:1
Rigid Segments:7
Chemical Properties
Molecular Weight:408.514
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:5.19
LogP (Chemaxon):5.35

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Descriptor Annotations

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