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Chemical ID: 5177135

CC1CCc2c(sc(c2C#N)NC(=O)c3ccc(o3)Cn4cc(cn4)[N+](=O)[O-])C1

Chemical ID:

5177135

Name [?]:

N-(3-cyano-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide

SMILES [?]:

CC1CCc2c(sc(c2C#N)NC(=O)c3ccc(o3)Cn4cc(cn4)[N+](=O)[O-])C1

InChi [?]:

InChI=1/C19H17N5O4S/c1-11-2-4-14-15(7-20)19(29-17(14)6-11)22-18(25)16-5-3-13(28-16)10-23-9-12(8-21-23)24(26)27/h3,5,8-9,11H,2,4,6,10H2,1H3,(H,22,25)

InChi Info:

AuxInfo=1/1/N:1,3,17,4,16,29,10,24,22,20,2,23,18,5,9,15,6,13,8,11,25,12,21,26,14,27,28,19,7/E:(26,27)/CRV:24.5/rA:29cCCCCCCSCCCNNCOCCCCOCNCCCNN+OO-C/rB:s1;s2;s3;s4;d5;s6;s7;s5d8;s9;t10;s8;s12;d13;s13;d15;s16;d17;s15s18;s18;s20;s21;d22;s23;s21d24;s23;d26;s26;s2s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₇N₅O₄S
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	1

ZAP Information [?]

Total:	7.24945
Area:	638.068
Solvation:	-8.70227
Coulombic:	-50.1625

Bond Count [?]

All:	32
Single:	23
Double:	8
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	411.436
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	2.46
LogP (Chemaxon):	2.38

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