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Chemical ID: 3841789

CC(C)(C)C1CCc2c(sc(c2C#N)NC(=O)Cn3nc(nn3)c4ccc(cc4)[N+](=O)[O-])C1

Chemical ID:

3841789

Name [?]:

N-(3-cyano-6-tert-butyl-4,5,6,7-tetrahydrobenzothiophen-2-yl)-2-[5-(4-nitrophenyl)tetrazol-2-yl]-acetamide

SMILES [?]:

CC(C)(C)C1CCc2c(sc(c2C#N)NC(=O)Cn3nc(nn3)c4ccc(cc4)[N+](=O)[O-])C1

InChi [?]:

InChI=1/C22H23N7O3S/c1-22(2,3)14-6-9-16-17(11-23)21(33-18(16)10-14)24-19(30)12-28-26-20(25-27-28)13-4-7-15(8-5-13)29(31)32/h4-5,7-8,14H,6,9-10,12H2,1-3H3,(H,24,30)

InChi Info:

AuxInfo=1/1/N:1,3,4,25,29,6,26,28,7,33,13,18,24,5,27,8,12,9,16,21,11,2,14,15,22,20,23,19,30,17,31,32,10/E:(1,2,3)(4,5)(7,8)(31,32)/CRV:29.5/rA:33cCCCCCCCCCSCCCNNCOCNNCNNCCCCCCN+OO-C/rB:s1;s2;s2;s2;s5;s6;s7;d8;s9;s10;s8d11;s12;t13;s11;s15;d16;s16;s18;s19;d20;s21;s19d22;s21;s24;d25;s26;d27;d24s28;s27;d30;s30;s5s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₃N₇O₃S
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	8.38509
Area:	708.089
Solvation:	-9.31714
Coulombic:	-40.6326

Bond Count [?]

All:	36
Single:	26
Double:	9
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	465.529
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	4.79
LogP (Chemaxon):	4.33

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value