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Chemical ID: 3873881

Cn1c(nnc1SCC(=O)Nc2c(c3c(s2)CCCC3)C(=O)N)c4ccccc4

Chemical ID:

3873881

Name [?]:

2-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino-4,5,6,7-tetrahydrobenzothiophene-3-carboxamide

SMILES [?]:

Cn1c(nnc1SCC(=O)Nc2c(c3c(s2)CCCC3)C(=O)N)c4ccccc4

InChi [?]:

InChI=1/C20H21N5O2S2/c1-25-18(12-7-3-2-4-8-12)23-24-20(25)28-11-15(26)22-19-16(17(21)27)13-9-5-6-10-14(13)29-19/h2-4,7-8H,5-6,9-11H2,1H3,(H2,21,27)(H,22,26)

InChi Info:

AuxInfo=1/1/N:1,27,26,28,19,18,25,29,20,17,8,24,14,15,9,13,21,3,12,6,23,11,4,5,2,10,22,7,16/E:(3,4)(7,8)/rA:29nCNCNNCSCCONCCCCSCCCCCONCCCCCC/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s9;s11;d12;s13;d14;s12s15;s15;s17;s18;s14s19;s13;d21;s21;s3;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₁N₅O₂S₂
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	12.0782
Area:	641.275
Solvation:	-3.95365
Coulombic:	-58.8978

Bond Count [?]

All:	32
Single:	23
Double:	9
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	427.545
H-Bond Donors:	3
H-Bond Acceptors:	4
XLogP:	3.57
LogP (Chemaxon):	3.02

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