Chemical ID: 6884003

CCOCCOC(=O)C(C)n1cnc2c(c1=O)c(c(s2)C)c3ccc(c(c3)C)C
Chemical ID:
6884003
Name [?]:
2-ethoxyethyl 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 [?]:
CCOCCOC(=O)C(C)n1cnc2c(c1=O)c(c(s2)C)c3ccc(c(c3)C)C
InChi [?]:
InChI=1/C22H26N2O4S/c1-6-27-9-10-28-22(26)15(4)24-12-23-20-19(21(24)25)18(16(5)29-20)17-8-7-13(2)14(3)11-17/h7-8,11-12,15H,6,9-10H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,29,28,10,21,2,24,23,4,5,27,12,25,26,9,19,22,18,15,14,16,7,13,11,17,8,3,6,20/rA:29cCCOCCOCOCCNCNCCCOCCSCCCCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;s9;s11;d12;s13;d14;s11s15;d16;s15;d18;s14s19;s19;s18;s22;d23;s24;d25;d22s26;s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H26N2O4S
All Atoms:55
Heavy Atoms:29
Chiral Atoms:1
ZAP Information [?]
Total:11.6023
Area:652.494
Solvation:-4.71002
Coulombic:-49.3956
Bond Count [?]
All:31
Single:23
Double:8
Rotors:8
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:414.519
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:3.23
LogP (Chemaxon):3.87

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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