Chemical ID: 7212247

CC1CCc2c(sc(c2C(=O)N)NC(=O)c3c(cnn3C)I)C1
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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Descriptor Annotations

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