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Chemical ID: 5914995
Chemical ID:
5914995
Name [?]:
2-[(2-chloroacetyl)-(3-methoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-thienylmethyl)acetamide
SMILES [?]:
COCCCN(CC(=O)N(CCc1ccc(c(c1)OC)OC)Cc2cccs2)C(=O)CCl
InChi [?]:
InChI=1/C23H31ClN2O5S/c1-29-12-5-10-25(22(27)15-24)17-23(28)26(16-19-6-4-13-32-19)11-9-18-7-8-20(30-2)21(14-18)31-3/h4,6-8,13-14H,5,9-12,15-17H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,22,20,26,4,25,14,15,12,5,11,3,27,18,31,23,7,13,24,16,17,29,8,32,6,10,30,9,2,21,19,28/rA:32nCOCCCNCCONCCCCCCCCOCOCCCCCCSCOCCl/rB:s1;s2;s3;s4;s5;s6;s7;d8;s8;s10;s11;s12;s13;d14;s15;d16;d13s17;s17;s19;s16;s21;s10;s23;d24;s25;d26;s24s27;s6;d29;s29;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H31ClN2O5S |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.59239 |
Area: | 752.458 |
Solvation: | -9.21905 |
Coulombic: | -54.4955 |
Bond Count [?]
All: | 33 |
Single: | 26 |
Double: | 7 |
Rotors: | 16 |
Chiral: | 0 |
Rigid Segments: | 12 |
Chemical Properties
Molecular Weight: | 483.021 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 1.77 |
LogP (Chemaxon): | 1.82 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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