ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4629942

Chemical ID:

4629942

Name [?]:

methyl 2-amino-4-methyl-5-phenyl-thiophene-3-carboxylate

SMILES [?]:

Cc1c(c(sc1c2ccccc2)N)C(=O)OC

InChi [?]:

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

InChi Info:

AuxInfo=1/0/N:1,17,10,9,11,8,12,2,7,3,6,4,14,13,15,16,5/E:(4,5)(6,7)/rA:17nCCCCSCCCCCCCNCOOC/rB:s1;s2;d3;s4;d2s5;s6;s7;d8;s9;d10;d7s11;s4;s3;d14;s14;s16;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	8.9082
Area:	429.237
Solvation:	-1.82273
Coulombic:	-38.2527

Bond Count [?]

All:	18
Single:	12
Double:	6
Rotors:	3
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	247.314
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	2.59
LogP (Chemaxon):	2.95

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