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Chemical ID: 6344191

CC(C)(C)C1CCc2c(sc(c2C(=O)N)NC(=O)c3ccccc3[N+](=O)[O-])C1

Chemical ID:

6344191

Name [?]:

2-(2-nitrobenzoyl)amino-6-tert-butyl-4,5,6,7-tetrahydrobenzothiophene-3-carboxamide

SMILES [?]:

CC(C)(C)C1CCc2c(sc(c2C(=O)N)NC(=O)c3ccccc3[N+](=O)[O-])C1

InChi [?]:

InChI=1/C20H23N3O4S/c1-20(2,3)11-8-9-13-15(10-11)28-19(16(13)17(21)24)22-18(25)12-6-4-5-7-14(12)23(26)27/h4-7,11H,8-10H2,1-3H3,(H2,21,24)(H,22,25)

InChi Info:

AuxInfo=1/1/N:1,3,4,21,22,20,23,6,7,28,5,19,8,24,9,12,13,17,11,2,15,16,25,14,18,26,27,10/E:(1,2,3)(26,27)/CRV:23.5/rA:28cCCCCCCCCCSCCCONNCOCCCCCCN+OO-C/rB:s1;s2;s2;s2;s5;s6;s7;d8;s9;s10;s8d11;s12;d13;s13;s11;s16;d17;s17;s19;d20;s21;d22;d19s23;s24;d25;s25;s5s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₃N₃O₄S
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	1

ZAP Information [?]

Total:	5.43528
Area:	598.755
Solvation:	-9.5336
Coulombic:	-56.9452

Bond Count [?]

All:	30
Single:	22
Double:	8
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	401.48
H-Bond Donors:	3
H-Bond Acceptors:	7
XLogP:	3.99
LogP (Chemaxon):	4.27

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value