Chemical ID: 6402070

Cc1c(cc(s1)C2C(=C(OC(=C2C(=O)OC)C)N)C#N)[N+](=O)[O-]
Chemical ID:
6402070
Name [?]:
methyl 6-amino-5-cyano-2-methyl-4-(5-methyl-4-nitro-2-thienyl)-4H-pyran-3-carboxylate
SMILES [?]:
Cc1c(cc(s1)C2C(=C(OC(=C2C(=O)OC)C)N)C#N)[N+](=O)[O-]
InChi [?]:
InChI=1/C14H13N3O5S/c1-6-11(14(18)21-3)12(8(5-15)13(16)22-6)10-4-9(17(19)20)7(2)23-10/h4,12H,16H2,1-3H3
InChi Info:
AuxInfo=1/0/N:17,1,16,4,19,11,2,8,3,5,12,7,9,13,20,18,21,14,22,23,15,10,6/E:(19,20)/CRV:17.5/rA:23cCCCCCSCCCOCCCOOCCNCNN+OO-/rB:s1;d2;s3;d4;s2s5;s5;s7;d8;s9;s10;s7d11;s12;d13;s13;s15;s11;s9;s8;t19;s3;d21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C14H13N3O5S
All Atoms:23
Heavy Atoms:23
Chiral Atoms:1
ZAP Information [?]
Total:4.6989
Area:495.38
Solvation:-7.68559
Coulombic:-56.2883
Bond Count [?]
All:24
Single:17
Double:6
Rotors:4
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:335.336
H-Bond Donors:2
H-Bond Acceptors:8
XLogP:1.03
LogP (Chemaxon):0.21

Name Annotations

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Descriptor Annotations

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