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Chemical ID: 4144064

CCOC(=O)c1c2c(sc1NC(=O)c3ccc(c(c3)[N+](=O)[O-])Cl)CCCC2

Chemical ID:

4144064

Name [?]:

ethyl 2-(4-chloro-3-nitro-benzoyl)amino-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate

SMILES [?]:

CCOC(=O)c1c2c(sc1NC(=O)c3ccc(c(c3)[N+](=O)[O-])Cl)CCCC2

InChi [?]:

InChI=1/C18H17ClN2O5S/c1-2-26-18(23)15-11-5-3-4-6-14(11)27-17(15)20-16(22)10-7-8-12(19)13(9-10)21(24)25/h7-9H,2-6H2,1H3,(H,20,22)

InChi Info:

AuxInfo=1/1/N:1,2,26,25,27,24,15,16,19,14,7,17,18,8,6,12,10,4,23,11,20,13,5,21,22,3,9/E:(24,25)/CRV:21.5/rA:27nCCOCOCCCSCNCOCCCCCCN+OO-ClCCCC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d6s9;s10;s11;d12;s12;s14;d15;s16;d17;d14s18;s18;d20;s20;s17;s8;s24;s25;s7s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₇ClN₂O₅S
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	6.41928
Area:	610.355
Solvation:	-8.83958
Coulombic:	-50.7624

Bond Count [?]

All:	29
Single:	21
Double:	8
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	408.857
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	3.89
LogP (Chemaxon):	4.53

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