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Chemical ID: 7392435

Cc1cc(c(cc1Cl)c2c3c([nH]n2)C(=O)N(C3c4ccc(cc4)SC)Cc5cccnc5)O

Chemical ID:

7392435

Name [?]:

8-(5-chloro-2-hydroxy-4-methyl-phenyl)-2-(4-methylsulfanylphenyl)-3-(3-pyridylmethyl)-3,6,7-triazabicyclo[3.3.0]octa-7,9-dien-4-one

SMILES [?]:

Cc1cc(c(cc1Cl)c2c3c([nH]n2)C(=O)N(C3c4ccc(cc4)SC)Cc5cccnc5)O

InChi [?]:

InChI=1/C25H21ClN4O2S/c1-14-10-20(31)18(11-19(14)26)22-21-23(29-28-22)25(32)30(13-15-4-3-9-27-12-15)24(21)16-5-7-17(33-2)8-6-16/h3-12,24,31H,13H2,1-2H3,(H,28,29)

InChi Info:

AuxInfo=1/1/N:1,25,29,28,19,23,20,22,30,3,6,32,26,2,27,18,21,5,7,4,10,9,11,17,14,8,31,13,12,16,33,15,24/E:(5,6)(7,8)/rA:33cCCCCCCCClCCCNNCONCCCCCCCSCCCCCCNCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s11;d9s12;s11;d14;s14;s10s16;s17;s18;d19;s20;d21;d18s22;s21;s24;s16;s26;s27;d28;s29;d30;d27s31;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₁ClN₄O₂S
All Atoms:	54
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	12.4028
Area:	681.234
Solvation:	-4.62808
Coulombic:	-50.16

Bond Count [?]

All:	37
Single:	25
Double:	12
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	476.979
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	5.03
LogP (Chemaxon):	4.76

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