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Chemical ID: 6877483

CCOC(=O)c1c(csc1NC(=O)c2ccccc2CCc3ccccc3)c4cccc(c4)[N+](=O)[O-]

Chemical ID:

6877483

Name [?]:

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

SMILES [?]:

CCOC(=O)c1c(csc1NC(=O)c2ccccc2CCc3ccccc3)c4cccc(c4)[N+](=O)[O-]

InChi [?]:

InChI=1/C28H24N2O5S/c1-2-35-28(32)25-24(21-12-8-13-22(17-21)30(33)34)18-36-27(25)29-26(31)23-14-7-6-11-20(23)16-15-19-9-4-3-5-10-19/h3-14,17-18H,2,15-16H2,1H3,(H,29,31)

InChi Info:

AuxInfo=1/1/N:1,2,25,24,26,17,16,30,23,27,18,29,31,15,21,20,33,8,22,19,28,32,14,7,6,12,10,4,11,34,13,5,35,36,3,9/E:(4,5)(9,10)(33,34)/CRV:30.5/rA:36nCCOCOCCCSCNCOCCCCCCCCCCCCCCCCCCCCN+OO-/rB:s1;s2;s3;d4;s4;s6;d7;s8;d6s9;s10;s11;d12;s12;s14;d15;s16;d17;d14s18;s19;s20;s21;s22;d23;s24;d25;d22s26;s7;s28;d29;s30;d31;d28s32;s32;d34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₂₄N₂O₅S
All Atoms:	60
Heavy Atoms:	36
Chiral Atoms:	0

ZAP Information [?]

Total:	9.91946
Area:	741.24
Solvation:	-8.61153
Coulombic:	-56.2841

Bond Count [?]

All:	39
Single:	25
Double:	14
Rotors:	11
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	500.567
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	7.1
LogP (Chemaxon):	7.35

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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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