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Chemical ID: 7377122

COC(=O)c1c(c(sc1N)C(=O)OC)COC(=O)CCNC2=NS(=O)(=O)c3c2cccc3

Chemical ID:

7377122

Name [?]:

dimethyl 5-amino-3-[3-[(9,9-dioxo-9$l^{6}-thia-8-azabicyclo[4.3.0]nona-1,3,5,7-tetraen-7-yl)amino]propanoyloxymethyl]thiophene-2,4-dicarboxylate

SMILES [?]:

COC(=O)c1c(c(sc1N)C(=O)OC)COC(=O)CCNC2=NS(=O)(=O)c3c2cccc3

InChi [?]:

InChI=1/C19H19N3O8S2/c1-28-18(24)14-11(15(19(25)29-2)31-16(14)20)9-30-13(23)7-8-21-17-10-5-3-4-6-12(10)32(26,27)22-17/h3-6H,7-9,20H2,1-2H3,(H,21,22)

InChi Info:

AuxInfo=1/1/N:1,14,30,31,29,32,19,20,15,28,6,27,17,5,7,9,22,3,11,10,21,23,18,4,12,25,26,2,13,16,8,24/E:(26,27)/CRV:32.6/rA:32nCOCOCCCSCNCOOCCOCOCCNCNSOOCCCCCC/rB:s1;s2;d3;s3;s5;d6;s7;d5s8;s9;s7;d11;s11;s13;s6;s15;s16;d17;s17;s19;s20;s21;d22;s23;d24;d24;s24;s22s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₉N₃O₈S₂
All Atoms:	51
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	12.2784
Area:	707.682
Solvation:	-5.41366
Coulombic:	-90.6174

Bond Count [?]

All:	34
Single:	23
Double:	11
Rotors:	11
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	481.502
H-Bond Donors:	3
H-Bond Acceptors:	11
XLogP:	1.43
LogP (Chemaxon):	0.75

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value