Chemical ID: 6456901

Cc1c(c(nn1C)C(=O)Nc2c(c3c(s2)CC(CC3)C)C(=O)N)[N+](=O)[O-]
Chemical ID:
6456901
Name [?]:
N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl)-1,5-dimethyl-4-nitro-pyrazole-3-carboxamide
SMILES [?]:
Cc1c(c(nn1C)C(=O)Nc2c(c3c(s2)CC(CC3)C)C(=O)N)[N+](=O)[O-]
InChi [?]:
InChI=1/C16H19N5O4S/c1-7-4-5-9-10(6-7)26-16(11(9)14(17)22)18-15(23)12-13(21(24)25)8(2)20(3)19-12/h7H,4-6H2,1-3H3,(H2,17,22)(H,18,23)
InChi Info:
AuxInfo=1/1/N:20,1,7,18,19,16,17,2,13,14,12,4,3,21,8,11,23,10,5,6,24,22,9,25,26,15/E:(24,25)/CRV:21.5/rA:26cCCCCNNCCONCCCCSCCCCCCONN+OO-/rB:s1;d2;s3;d4;s2s5;s6;s4;d8;s8;s10;d11;s12;d13;s11s14;s14;s16;s17;s13s18;s17;s12;d21;s21;s3;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H19N5O4S
All Atoms:26
Heavy Atoms:26
Chiral Atoms:1
ZAP Information [?]
Total:5.64741
Area:574.148
Solvation:-8.70629
Coulombic:-63.4777
Bond Count [?]
All:28
Single:21
Double:7
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:377.419
H-Bond Donors:3
H-Bond Acceptors:7
XLogP:1.36
LogP (Chemaxon):1.79

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Descriptor Annotations

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