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Chemical ID: 5530679

Cc1ccc(o1)C2CCCC3(C2)NC(=O)C(=C(N3c4cccc5c4cccc5)S)C#N

Chemical ID:

5530679

Name [?]:

4-(5-methyl-2-furyl)-7-(1-naphthyl)-10-oxo-8-sulfanyl-7,11-diazaspiro[5.5]undec-8-ene-9-carbonitrile

SMILES [?]:

Cc1ccc(o1)C2CCCC3(C2)NC(=O)C(=C(N3c4cccc5c4cccc5)S)C#N

InChi [?]:

InChI=1/C25H23N3O2S/c1-16-11-12-22(30-16)18-8-5-13-25(14-18)27-23(29)20(15-26)24(31)28(25)21-10-4-7-17-6-2-3-9-19(17)21/h2-4,6-7,9-12,18,31H,5,8,13-14H2,1H3,(H,27,29)

InChi Info:

AuxInfo=1/1/N:1,27,26,21,9,28,22,8,25,20,3,4,10,12,30,2,23,7,24,16,19,5,14,17,11,31,13,18,15,6,29/rA:31cCCCCCOCCCCCCNCOCCNCCCCCCCCCCSCN/rB:s1;d2;s3;d4;s2s5;s5;s7;s8;s9;s10;s7s11;s11;s13;d14;s14;d16;s11s17;s18;s19;d20;s21;d22;d19s23;s24;d25;s26;s23d27;s17;s16;t30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₃N₃O₂S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	2

ZAP Information [?]

Total:	12.304
Area:	628.239
Solvation:	-3.40199
Coulombic:	-41.3946

Bond Count [?]

All:	35
Single:	25
Double:	9
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	429.535
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	5.11
LogP (Chemaxon):	5.48

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