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Chemical ID: 4746458

Chemical ID:

4746458

Name [?]:

5-pyrrol-1-yl-2,4-bis(2-thienyl)furan-3-carbonitrile

SMILES [?]:

c1ccn(c1)c2c(c(c(o2)c3cccs3)C#N)c4cccs4

InChi [?]:

InChI=1/C17H10N2OS2/c18-11-12-15(13-5-3-9-21-13)17(19-7-1-2-8-19)20-16(12)14-6-4-10-22-14/h1-10H

InChi Info:

AuxInfo=1/0/N:1,2,20,13,19,12,5,3,21,14,16,8,18,11,7,9,6,17,4,10,22,15/E:(1,2)(7,8)/rA:22nCCCNCCCCCOCCCCSCNCCCCS/rB:s1;d2;s3;d1s4;s4;d6;s7;d8;s6s9;s9;d11;s12;d13;s11s14;s8;t16;s7;d18;s19;d20;s18s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₀N₂OS₂
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	10.3027
Area:	502.022
Solvation:	-2.24785
Coulombic:	-19.2612

Bond Count [?]

All:	25
Single:	16
Double:	8
Rotors:	3
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	322.406
H-Bond Donors:	0
H-Bond Acceptors:	1
XLogP:	3.37
LogP (Chemaxon):	3.61

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