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Chemical ID: 6326348

Chemical ID:

6326348

Name [?]:

propyl 2-amino-4-(4-ethylphenyl)-5-methyl-thiophene-3-carboxylate

SMILES [?]:

CCCOC(=O)c1c(c(sc1N)C)c2ccc(cc2)CC

InChi [?]:

InChI=1/C17H21NO2S/c1-4-10-20-17(19)15-14(11(3)21-16(15)18)13-8-6-12(5-2)7-9-13/h6-9H,4-5,10,18H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,21,13,2,20,16,18,15,19,3,9,17,14,8,7,11,5,12,6,4,10/E:(6,7)(8,9)/rA:21nCCCOCOCCCSCNCCCCCCCCC/rB:s1;s2;s3;s4;d5;s5;s7;d8;s9;d7s10;s11;s9;s8;s14;d15;s16;d17;d14s18;s17;s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₂₁NO₂S
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	11.2633
Area:	514.967
Solvation:	-1.61086
Coulombic:	-39.0668

Bond Count [?]

All:	22
Single:	16
Double:	6
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	303.42
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	4.31
LogP (Chemaxon):	4.41

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