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Chemical ID: 4349173

Chemical ID:

4349173

Name [?]:

methyl 2-amino-4-(2,4-dichlorophenyl)-5-methyl-thiophene-3-carboxylate

SMILES [?]:

Cc1c(c(c(s1)N)C(=O)OC)c2ccc(cc2Cl)Cl

InChi [?]:

InChI=1/C13H11Cl2NO2S/c1-6-10(8-4-3-7(14)5-9(8)15)11(12(16)19-6)13(17)18-2/h3-5H,16H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,11,14,13,16,2,15,12,17,3,4,5,8,19,18,7,9,10,6/rA:19nCCCCCSNCOOCCCCCCCClCl/rB:s1;d2;s3;d4;s2s5;s5;s4;d8;s8;s10;s3;s12;d13;s14;d15;d12s16;s17;s15;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₁Cl₂NO₂S
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	9.95687
Area:	471.219
Solvation:	-1.82359
Coulombic:	-38.0346

Bond Count [?]

All:	20
Single:	14
Double:	6
Rotors:	3
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	316.203
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	3.87
LogP (Chemaxon):	3.77

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value