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Chemical ID: 6875076

CCCOc1ccc(cc1)c2csc3c2c(=O)n(cn3)CC(=O)Nc4ccc(cc4)C(=O)OCC

Chemical ID:

6875076

Name [?]:

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

SMILES [?]:

CCCOc1ccc(cc1)c2csc3c2c(=O)n(cn3)CC(=O)Nc4ccc(cc4)C(=O)OCC

InChi [?]:

InChI=1/C26H25N3O5S/c1-3-13-34-20-11-7-17(8-12-20)21-15-35-24-23(21)25(31)29(16-27-24)14-22(30)28-19-9-5-18(6-10-19)26(32)33-4-2/h5-12,15-16H,3-4,13-14H2,1-2H3,(H,28,30)

InChi Info:

AuxInfo=1/1/N:1,35,2,34,27,29,7,9,26,30,6,10,3,21,12,19,8,28,25,5,11,22,15,14,16,31,20,24,18,23,17,32,33,4,13/E:(5,6)(7,8)(9,10)(11,12)/rA:35nCCCOCCCCCCCCSCCCONCNCCONCCCCCCCOOCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s12;s13;s11d14;s15;d16;s16;s18;s14d19;s18;s21;d22;s22;s24;s25;d26;s27;d28;d25s29;s28;d31;s31;s33;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₅N₃O₅S
All Atoms:	60
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	12.944
Area:	750.039
Solvation:	-5.80699
Coulombic:	-69.8495

Bond Count [?]

All:	38
Single:	26
Double:	12
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	491.56
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	3.84
LogP (Chemaxon):	4.18

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