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Chemical ID: 6877175

CCOC(=O)c1ccc(cc1)NC(=O)Cn2cnc3c(c2=O)c(cs3)c4ccc(c(c4)OC)OC

Chemical ID:

6877175

Name [?]:

ethyl 4-[2-[7-(3,4-dimethoxyphenyl)-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]acetyl]aminobenzoate

SMILES [?]:

CCOC(=O)c1ccc(cc1)NC(=O)Cn2cnc3c(c2=O)c(cs3)c4ccc(c(c4)OC)OC

InChi [?]:

InChI=1/C25H23N3O6S/c1-4-34-25(31)15-5-8-17(9-6-15)27-21(29)12-28-14-26-23-22(24(28)30)18(13-35-23)16-7-10-19(32-2)20(11-16)33-3/h5-11,13-14H,4,12H2,1-3H3,(H,27,29)

InChi Info:

AuxInfo=1/1/N:1,35,33,2,7,11,27,8,10,28,31,15,24,17,6,26,9,23,29,30,13,20,19,21,4,18,12,16,14,22,5,34,32,3,25/E:(5,6)(8,9)/rA:35nCCOCOCCCCCCNCOCNCNCCCOCCSCCCCCCOCOC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s9;s12;d13;s13;s15;s16;d17;s18;d19;s16s20;d21;s20;d23;s19s24;s23;s26;d27;s28;d29;d26s30;s30;s32;s29;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₃N₃O₆S
All Atoms:	58
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	10.254
Area:	728.328
Solvation:	-7.95421
Coulombic:	-75.4402

Bond Count [?]

All:	38
Single:	26
Double:	12
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	493.533
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	2.71
LogP (Chemaxon):	3.11

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