ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7188509

Chemical ID:

7188509

Name [?]:

N-[(1,3-dimethylpyrazol-4-yl)methyl]-4,5-dimethyl-thiophene-2-carboxamide

SMILES [?]:

Cc1cc(sc1C)C(=O)NCc2cn(nc2C)C

InChi [?]:

InChI=1/C13H17N3OS/c1-8-5-12(18-10(8)3)13(17)14-6-11-7-16(4)15-9(11)2/h5,7H,6H2,1-4H3,(H,14,17)

InChi Info:

AuxInfo=1/1/N:1,17,7,18,3,11,13,2,16,6,12,4,8,10,15,14,9,5/rA:18nCCCCSCCCONCCCNNCCC/rB:s1;s2;d3;s4;d2s5;s6;s4;d8;s8;s10;s11;d12;s13;s14;s12d15;s16;s14;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₇N₃OS
All Atoms:	35
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	9.31245
Area:	474.915
Solvation:	-2.56043
Coulombic:	-25.5906

Bond Count [?]

All:	19
Single:	14
Double:	5
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	263.36
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	0.79
LogP (Chemaxon):	1.04

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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