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Chemical ID: 4157916

Chemical ID:

4157916

Name [?]:

ethyl 2-amino-4-(4-chlorophenyl)-5-methyl-thiophene-3-carboxylate

SMILES [?]:

CCOC(=O)c1c(c(sc1N)C)c2ccc(cc2)Cl

InChi [?]:

InChI=1/C14H14ClNO2S/c1-3-18-14(17)12-11(8(2)19-13(12)16)9-4-6-10(15)7-5-9/h4-7H,3,16H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,12,2,14,18,15,17,8,13,16,7,6,10,4,19,11,5,3,9/E:(4,5)(6,7)/rA:19nCCOCOCCCSCNCCCCCCCCl/rB:s1;s2;s3;d4;s4;s6;d7;s8;d6s9;s10;s8;s7;s13;d14;s15;d16;d13s17;s16;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₄ClNO₂S
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	10.2864
Area:	476.834
Solvation:	-1.63442
Coulombic:	-38.5613

Bond Count [?]

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

Chemical Properties

Molecular Weight:	295.785
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	3.67
LogP (Chemaxon):	3.6

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