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Chemical ID: 7212247
Chemical ID:
7212247
Name [?]:
N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl)-4-iodo-2-methyl-pyrazole-3-carboxamide
SMILES [?]:
CC1CCc2c(sc(c2C(=O)N)NC(=O)c3c(cnn3C)I)C1
InChi [?]:
InChI=1/C15H17IN4O2S/c1-7-3-4-8-10(5-7)23-15(11(8)13(17)21)19-14(22)12-9(16)6-18-20(12)2/h6-7H,3-5H2,1-2H3,(H2,17,21)(H,19,22)
InChi Info:
AuxInfo=1/1/N:1,21,3,4,23,18,2,5,17,6,9,16,10,14,8,22,12,19,13,20,11,15,7/rA:23cCCCCCCSCCCONNCOCCCNNCIC/rB:s1;s2;s3;s4;d5;s6;s7;s5d8;s9;d10;s10;s8;s13;d14;s14;d16;s17;d18;s16s19;s20;s17;s2s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H17IN4O2S |
All Atoms: | 40 |
Heavy Atoms: | 23 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.3688 |
Area: | 549.356 |
Solvation: | -3.36511 |
Coulombic: | -51.0525 |
Bond Count [?]
All: | 25 |
Single: | 19 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 444.292 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 4 |
XLogP: | 2.11 |
LogP (Chemaxon): | 2.18 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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