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Chemical ID: 5893063

CCOCCCNC(=O)c1cc(ccc1N2CCCC2)NC(=O)c3cccs3

Chemical ID:

5893063

Name [?]:

N-[3-(3-ethoxypropylcarbamoyl)-4-pyrrolidin-1-yl-phenyl]thiophene-2-carboxamide

SMILES [?]:

CCOCCCNC(=O)c1cc(ccc1N2CCCC2)NC(=O)c3cccs3

InChi [?]:

InChI=1/C21H27N3O3S/c1-2-27-13-6-10-22-20(25)17-15-16(23-21(26)19-7-5-14-28-19)8-9-18(17)24-11-3-4-12-24/h5,7-9,14-15H,2-4,6,10-13H2,1H3,(H,22,25)(H,23,26)

InChi Info:

AuxInfo=1/1/N:1,2,18,19,26,5,25,13,14,6,17,20,4,27,11,12,10,15,24,8,22,7,21,16,9,23,3,28/E:(3,4)(11,12)/rA:28nCCOCCCNCOCCCCCCNCCCCNCOCCCCS/rB:s1;s2;s3;s4;s5;s6;s7;d8;s8;s10;d11;s12;d13;d10s14;s15;s16;s17;s18;s16s19;s12;s21;d22;s22;d24;s25;d26;s24s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₇N₃O₃S
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	11.5101
Area:	660.744
Solvation:	-5.00851
Coulombic:	-56.8255

Bond Count [?]

All:	30
Single:	23
Double:	7
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	401.523
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	2.73
LogP (Chemaxon):	2.24

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

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value