Chemical ID: 6897955

Cc1c2c(ncn(c2=O)C(C)C(=O)Nc3ccccc3)sc1C(=O)OCCOC
Chemical ID:
6897955
Name [?]:
2-methoxyethyl 9-methyl-2-oxo-3-[1-(phenylcarbamoyl)ethyl]-7-thia-3,5-diazabicyclo[4.3.0]nona-4,8,10-triene-8-carboxylate
SMILES [?]:
Cc1c2c(ncn(c2=O)C(C)C(=O)Nc3ccccc3)sc1C(=O)OCCOC
InChi [?]:
InChI=1/C20H21N3O5S/c1-12-15-18(29-16(12)20(26)28-10-9-27-3)21-11-23(19(15)25)13(2)17(24)22-14-7-5-4-6-8-14/h4-8,11,13H,9-10H2,1-3H3,(H,22,24)
InChi Info:
AuxInfo=1/1/N:1,11,29,18,17,19,16,20,27,26,6,2,10,15,3,22,12,4,8,23,5,14,7,13,9,24,28,25,21/E:(5,6)(7,8)/rA:29cCCCCNCNCOCCCONCCCCCCSCCOOCCOC/rB:s1;s2;d3;s4;d5;s6;s3s7;d8;s7;s10;s10;d12;s12;s14;s15;d16;s17;d18;d15s19;s4;d2s21;s22;d23;s23;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H21N3O5S
All Atoms:50
Heavy Atoms:29
Chiral Atoms:1
ZAP Information [?]
Total:10.2629
Area:638.657
Solvation:-5.70355
Coulombic:-69.7084
Bond Count [?]
All:31
Single:22
Double:9
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:415.464
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:0.93
LogP (Chemaxon):2.18

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Descriptor Annotations

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