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Chemical ID: 6877693

CCOC(=O)c1c(csc1NC(=O)c2ccc(cc2)C)c3cccc(c3)[N+](=O)[O-]

Chemical ID:

6877693

Name [?]:

ethyl 2-(4-methylbenzoyl)amino-4-(3-nitrophenyl)-thiophene-3-carboxylate

SMILES [?]:

CCOC(=O)c1c(csc1NC(=O)c2ccc(cc2)C)c3cccc(c3)[N+](=O)[O-]

InChi [?]:

InChI=1/C21H18N2O5S/c1-3-28-21(25)18-17(15-5-4-6-16(11-15)23(26)27)12-29-20(18)22-19(24)14-9-7-13(2)8-10-14/h4-12H,3H2,1-2H3,(H,22,24)

InChi Info:

AuxInfo=1/1/N:1,20,2,23,22,24,16,18,15,19,26,8,17,14,21,25,7,6,12,10,4,11,27,13,5,28,29,3,9/E:(7,8)(9,10)(26,27)/CRV:23.5/rA:29nCCOCOCCCSCNCOCCCCCCCCCCCCCN+OO-/rB:s1;s2;s3;d4;s4;s6;d7;s8;d6s9;s10;s11;d12;s12;s14;d15;s16;d17;d14s18;s17;s7;s21;d22;s23;d24;d21s25;s25;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₈N₂O₅S
All Atoms:	47
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	7.40135
Area:	633.317
Solvation:	-8.43158
Coulombic:	-54.0681

Bond Count [?]

All:	31
Single:	20
Double:	11
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	410.444
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	5.19
LogP (Chemaxon):	5.34

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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

Chemical Mix	Source	External ID	Descriptor	Value