Chemical ID: 6301538

CCOC(=O)c1c2c(sc1NC(=O)c3ccco3)CCCCCCCCCC2
Chemical ID:
6301538
Name [?]:
ethyl 14-(2-furylcarbonylamino)-13-thiabicyclo[10.3.0]pentadeca-14,16-diene-15-carboxylate
SMILES [?]:
CCOC(=O)c1c2c(sc1NC(=O)c3ccco3)CCCCCCCCCC2
InChi [?]:
InChI=1/C22H29NO4S/c1-2-26-22(25)19-16-12-9-7-5-3-4-6-8-10-14-18(16)28-21(19)23-20(24)17-13-11-15-27-17/h11,13,15H,2-10,12,14H2,1H3,(H,23,24)
InChi Info:
AuxInfo=1/1/N:1,2,24,23,25,22,26,21,27,20,16,28,15,19,17,7,14,8,6,12,10,4,11,13,5,3,18,9/rA:28nCCOCOCCCSCNCOCCCCOCCCCCCCCCC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d6s9;s10;s11;d12;s12;d14;s15;d16;s14s17;s8;s19;s20;s21;s22;s23;s24;s25;s26;s7s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H29NO4S
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:12.1928
Area:604.87
Solvation:-2.92897
Coulombic:-51.3642
Bond Count [?]
All:30
Single:24
Double:6
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:403.536
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:5.61
LogP (Chemaxon):5.39

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Descriptor Annotations

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