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Chemical ID: 6148432

CCOC(=O)c1c(c(sc1N2C(=O)C3C(N(OC3C2=O)c4ccccc4)c5cccc(c5)[N+](=O)[O-])C)C

Chemical ID:

6148432

Name [?]:

ethyl 4,5-dimethyl-2-[2-(3-nitrophenyl)-6,8-dioxo-3-phenyl-4-oxa-3,7-diazabicyclo[3.3.0]oct-7-yl]-thiophene-3-carboxylate

SMILES [?]:

CCOC(=O)c1c(c(sc1N2C(=O)C3C(N(OC3C2=O)c4ccccc4)c5cccc(c5)[N+](=O)[O-])C)C

InChi [?]:

InChI=1/C26H23N3O7S/c1-4-35-26(32)19-14(2)15(3)37-25(19)27-23(30)20-21(16-9-8-12-18(13-16)29(33)34)28(36-22(20)24(27)31)17-10-6-5-7-11-17/h5-13,20-22H,4H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,37,36,2,24,23,25,29,28,22,26,30,32,7,8,27,21,31,6,14,15,18,12,19,10,4,11,16,33,13,20,5,34,35,3,17,9/E:(6,7)(10,11)(33,34)/CRV:29.5/rA:37cCCOCOCCCSCNCOCCNOCCOCCCCCCCCCCCCN+OO-CC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d6s9;s10;s11;d12;s12;s14;s15;s16;s14s17;s11s18;d19;s16;s21;d22;s23;d24;d21s25;s15;s27;d28;s29;d30;d27s31;s31;d33;s33;s8;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₃N₃O₇S
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	4

ZAP Information [?]

Total:	6.71111
Area:	699.789
Solvation:	-10.7836
Coulombic:	-61.9453

Bond Count [?]

All:	41
Single:	29
Double:	12
Rotors:	7
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	521.543
H-Bond Donors:	0
H-Bond Acceptors:	10
XLogP:	2.75
LogP (Chemaxon):	4.12

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value