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Chemical ID: 5920767
Chemical ID:
5920767
Name [?]:
N-[[benzo[1,3]dioxol-5-ylmethyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]-N-(2-pyrrolidin-1-ylethyl)thiophene-2-carboxamide
SMILES [?]:
Cc1ccsc1CN(Cc2ccc3c(c2)OCO3)C(=O)CN(CCN4CCCC4)C(=O)c5cccs5
InChi [?]:
InChI=1/C27H31N3O4S2/c1-20-8-14-36-25(20)17-30(16-21-6-7-22-23(15-21)34-19-33-22)26(31)18-29(12-11-28-9-2-3-10-28)27(32)24-5-4-13-35-24/h4-8,13-15H,2-3,9-12,16-19H2,1H3
InChi Info:
AuxInfo=1/0/N:1,27,28,34,33,11,12,3,26,29,24,23,35,4,15,9,7,21,17,2,10,13,14,32,6,19,30,25,22,8,20,31,18,16,36,5/E:(2,3)(9,10)/rA:36nCCCCSCCNCCCCCCCOCOCOCNCCNCCCCCOCCCCS/rB:s1;s2;d3;s4;d2s5;s6;s7;s8;s9;s10;d11;s12;d13;d10s14;s14;s16;s13s17;s8;d19;s19;s21;s22;s23;s24;s25;s26;s27;s25s28;s22;d30;s30;d32;s33;d34;s32s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H31N3O4S2 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.4901 |
Area: | 708.177 |
Solvation: | -5.21435 |
Coulombic: | -57.0365 |
Bond Count [?]
All: | 40 |
Single: | 31 |
Double: | 9 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 525.685 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 2.65 |
LogP (Chemaxon): | 3.2 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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