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Chemical ID: 5187370
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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