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Chemical ID: 6886550

Chemical ID:

6886550

Name [?]:

ethyl 2-amino-4-(4-cyclohexoxyphenyl)-thiophene-3-carboxylate

SMILES [?]:

CCOC(=O)c1c(csc1N)c2ccc(cc2)OC3CCCCC3

InChi [?]:

InChI=1/C19H23NO3S/c1-2-22-19(21)17-16(12-24-18(17)20)13-8-10-15(11-9-13)23-14-6-4-3-5-7-14/h8-12,14H,2-7,20H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,22,21,23,20,24,13,17,14,16,8,12,19,15,7,6,10,4,11,5,3,18,9/E:(4,5)(6,7)(8,9)(10,11)/rA:24nCCOCOCCCSCNCCCCCCOCCCCCC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d6s9;s10;s7;s12;d13;s14;d15;d12s16;s15;s18;s19;s20;s21;s22;s19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₃NO₃S
All Atoms:	47
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	11.1762
Area:	553.383
Solvation:	-2.65841
Coulombic:	-46.2625

Bond Count [?]

All:	26
Single:	20
Double:	6
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	345.457
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	4.94
LogP (Chemaxon):	4.41

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value