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Chemical ID: 6877690

CCOC(=O)c1c(csc1NC(=O)c2ccc(c(c2)C)[N+](=O)[O-])c3cccc(c3)[N+](=O)[O-]

Chemical ID:

6877690

Name [?]:

ethyl 2-(3-methyl-4-nitro-benzoyl)amino-4-(3-nitrophenyl)-thiophene-3-carboxylate

SMILES [?]:

CCOC(=O)c1c(csc1NC(=O)c2ccc(c(c2)C)[N+](=O)[O-])c3cccc(c3)[N+](=O)[O-]

InChi [?]:

InChI=1/C21H17N3O7S/c1-3-31-21(26)18-16(13-5-4-6-15(10-13)23(27)28)11-32-20(18)22-19(25)14-7-8-17(24(29)30)12(2)9-14/h4-11H,3H2,1-2H3,(H,22,25)

InChi Info:

AuxInfo=1/1/N:1,20,2,26,25,27,15,16,19,29,8,18,24,14,28,7,17,6,12,10,4,11,30,21,13,5,31,32,22,23,3,9/E:(27,28)(29,30)/CRV:23.5,24.5/rA:32nCCOCOCCCSCNCOCCCCCCCN+OO-CCCCCCN+OO-/rB:s1;s2;s3;d4;s4;s6;d7;s8;d6s9;s10;s11;d12;s12;s14;d15;s16;d17;d14s18;s18;s17;d21;s21;s7;s24;d25;s26;d27;d24s28;s28;d30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₇N₃O₇S
All Atoms:	49
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	2.828
Area:	676.539
Solvation:	-14.0855
Coulombic:	-64.4096

Bond Count [?]

All:	34
Single:	22
Double:	12
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	455.442
H-Bond Donors:	1
H-Bond Acceptors:	10
XLogP:	4.75
LogP (Chemaxon):	5.3

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value