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Chemical ID: 7467699
Chemical ID:
7467699
Name [?]:
isopropyl 3-[1-[(2-methoxyphenyl)carbamoyl]ethyl]-9-methyl-2-oxo-7-thia-3,5-diazabicyclo[4.3.0]nona-4,8,10-triene-8-carboxylate
SMILES [?]:
Cc1c2c(ncn(c2=O)C(C)C(=O)Nc3ccccc3OC)sc1C(=O)OC(C)C
InChi [?]:
InChI=1/C21H23N3O5S/c1-11(2)29-21(27)17-12(3)16-19(30-17)22-10-24(20(16)26)13(4)18(25)23-14-8-6-7-9-15(14)28-5/h6-11,13H,1-5H3,(H,23,25)
InChi Info:
AuxInfo=1/1/N:29,30,1,11,22,17,18,16,19,6,28,2,10,15,20,3,24,12,4,8,25,5,14,7,13,9,26,21,27,23/E:(1,2)/rA:30cCCCCNCNCOCCCONCCCCCCOCSCCOOCCC/rB:s1;s2;d3;s4;d5;s6;s3s7;d8;s7;s10;s10;d12;s12;s14;s15;d16;s17;d18;d15s19;s20;s21;s4;d2s23;s24;d25;s25;s27;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H23N3O5S |
All Atoms: | 53 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.6089 |
Area: | 649.041 |
Solvation: | -4.61714 |
Coulombic: | -70.3092 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 429.491 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 1.92 |
LogP (Chemaxon): | 2.85 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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