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Chemical ID: 7246729

Chemical ID:

7246729

Name [?]:

2-methylsulfanylethyl 8-methyl-6-phenyl-4-thia-6,7-diazabicyclo[3.3.0]octa-2,7,9-triene-3-carboxylate

SMILES [?]:

Cc1c2cc(sc2n(n1)c3ccccc3)C(=O)OCCSC

InChi [?]:

InChI=1/C16H16N2O2S2/c1-11-13-10-14(16(19)20-8-9-21-2)22-15(13)18(17-11)12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,22,13,12,14,11,15,19,20,4,2,10,3,5,7,16,9,8,17,18,21,6/E:(4,5)(6,7)/rA:22nCCCCCSCNNCCCCCCCOOCCSC/rB:s1;s2;s3;d4;s5;d3s6;s7;d2s8;s8;s10;d11;s12;d13;d10s14;s5;d16;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₆N₂O₂S₂
All Atoms:	38
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	11.254
Area:	552.978
Solvation:	-2.57045
Coulombic:	-27.2708

Bond Count [?]

All:	24
Single:	17
Double:	7
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	332.443
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	3.57
LogP (Chemaxon):	3.39

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