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Chemical ID: 6883999

Cc1ccc(cc1C)c2c(sc3c2c(=O)n(cn3)C(C)C(=O)OCc4ccccc4)C

Chemical ID:

6883999

Name [?]:

benzyl 2-[7-(3,4-dimethylphenyl)-8-methyl-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]propanoate

SMILES [?]:

Cc1ccc(cc1C)c2c(sc3c2c(=O)n(cn3)C(C)C(=O)OCc4ccccc4)C

InChi [?]:

InChI=1/C25H24N2O3S/c1-15-10-11-20(12-16(15)2)21-18(4)31-23-22(21)24(28)27(14-26-23)17(3)25(29)30-13-19-8-6-5-7-9-19/h5-12,14,17H,13H2,1-4H3

InChi Info:

AuxInfo=1/0/N:1,8,20,31,28,27,29,26,30,3,4,6,24,17,2,7,19,10,25,5,9,13,12,14,21,18,16,15,22,23,11/E:(6,7)(8,9)/rA:31cCCCCCCCCCCSCCCONCNCCCOOCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;d9;s10;s11;s9d12;s13;d14;s14;s16;s12d17;s16;s19;s19;d21;s21;s23;s24;s25;d26;s27;d28;d25s29;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₄N₂O₃S
All Atoms:	55
Heavy Atoms:	31
Chiral Atoms:	1

ZAP Information [?]

Total:	13.4491
Area:	662.496
Solvation:	-3.11332
Coulombic:	-44.0635

Bond Count [?]

All:	34
Single:	23
Double:	11
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	432.536
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	4.71
LogP (Chemaxon):	5.47

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value