Chemical ID: 5187370

Cc1c2c(ncn(c2=O)CC(=O)Nc3ccccc3OC)sc1C(=O)OC(C)C
Chemical ID:
5187370
Name [?]:
isopropyl 3-[(2-methoxyphenyl)carbamoylmethyl]-9-methyl-2-oxo-7-thia-3,5-diazabicyclo[4.3.0]nona-4,8,10-triene-8-carboxylate
SMILES [?]:
Cc1c2c(ncn(c2=O)CC(=O)Nc3ccccc3OC)sc1C(=O)OC(C)C
InChi [?]:
InChI=1/C20H21N3O5S/c1-11(2)28-20(26)17-12(3)16-18(29-17)21-10-23(19(16)25)9-15(24)22-13-7-5-6-8-14(13)27-4/h5-8,10-11H,9H2,1-4H3,(H,22,24)
InChi Info:
AuxInfo=1/1/N:28,29,1,21,16,17,15,18,10,6,27,2,14,19,11,3,23,4,8,24,5,13,7,12,9,25,20,26,22/E:(1,2)/rA:29nCCCCNCNCOCCONCCCCCCOCSCCOOCCC/rB:s1;s2;d3;s4;d5;s6;s3s7;d8;s7;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s19;s20;s4;d2s22;s23;d24;s24;s26;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H21N3O5S
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:10.7283
Area:631.36
Solvation:-5.05574
Coulombic:-69.2802
Bond Count [?]
All:31
Single:22
Double:9
Rotors:8
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:415.464
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:1.39
LogP (Chemaxon):2.31

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Descriptor Annotations

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