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Chemical ID: 6148504

Cc1ccccc1N2C(C3C(O2)C(=O)N(C3=O)c4c(c5c(s4)CCCC5)C#N)c6ccco6

Chemical ID:

6148504

Name [?]:

2-[8-(2-furyl)-7-(o-tolyl)-2,4-dioxo-6-oxa-3,7-diazabicyclo[3.3.0]oct-3-yl]-4,5,6,7-tetrahydrobenzothiophene-3-carbonitrile

SMILES [?]:

Cc1ccccc1N2C(C3C(O2)C(=O)N(C3=O)c4c(c5c(s4)CCCC5)C#N)c6ccco6

InChi [?]:

InChI=1/C25H21N3O4S/c1-14-7-2-4-9-17(14)28-21(18-10-6-12-31-18)20-22(32-28)24(30)27(23(20)29)25-16(13-26)15-8-3-5-11-19(15)33-25/h2,4,6-7,9-10,12,20-22H,3,5,8,11H2,1H3

InChi Info:

AuxInfo=1/0/N:1,4,25,5,24,31,3,26,6,30,23,32,27,2,20,19,7,29,21,10,9,11,16,13,18,28,15,8,17,14,33,12,22/rA:33cCCCCCCCNCCCOCONCOCCCCSCCCCCNCCCCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;s10;s8s11;s11;d13;s13;s10s15;d16;s15;d18;s19;d20;s18s21;s21;s23;s24;s20s25;s19;t27;s9;d29;s30;d31;s29s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₁N₃O₄S
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	4

ZAP Information [?]

Total:	9.16633
Area:	625.963
Solvation:	-6.48275
Coulombic:	-39.3204

Bond Count [?]

All:	38
Single:	28
Double:	9
Rotors:	3
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	459.518
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	1.65
LogP (Chemaxon):	3.87

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