ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 3992297

Chemical ID:

3992297

Name [?]:

ethyl 2-amino-4-phenyl-thiophene-3-carboxylate

SMILES [?]:

CCOC(=O)c1c(csc1N)c2ccccc2

InChi [?]:

InChI=1/C13H13NO2S/c1-2-16-13(15)11-10(8-17-12(11)14)9-6-4-3-5-7-9/h3-8H,2,14H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,15,14,16,13,17,8,12,7,6,10,4,11,5,3,9/E:(4,5)(6,7)/rA:17nCCOCOCCCSCNCCCCCC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d6s9;s10;s7;s12;d13;s14;d15;d12s16;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₃NO₂S
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	8.89109
Area:	422.144
Solvation:	-1.66251
Coulombic:	-38.5593

Bond Count [?]

All:	18
Single:	12
Double:	6
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	247.314
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	3.2
LogP (Chemaxon):	3.08

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

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Chemical Mix	Source	External ID	Descriptor	Value