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Chemical ID: 7166814

Chemical ID:

7166814

Name [?]:

3-(4-methylpyrazol-1-yl)-N-(4-oxo-2-sulfanyl-quinazolin-3-yl)-propanamide

SMILES [?]:

Cc1cnn(c1)CCC(=O)Nn2c(=O)c3ccccc3nc2S

InChi [?]:

InChI=1/C15H15N5O2S/c1-10-8-16-19(9-10)7-6-13(21)18-20-14(22)11-4-2-3-5-12(11)17-15(20)23/h2-5,8-9H,6-7H2,1H3,(H,17,23)(H,18,21)

InChi Info:

AuxInfo=1/1/N:1,17,18,16,19,8,7,3,6,2,15,20,9,13,22,4,21,11,5,12,10,14,23/rA:23nCCCNNCCCCONNCOCCCCCCNCS/rB:s1;s2;d3;s4;d2s5;s5;s7;s8;d9;s9;s11;s12;d13;s13;s15;d16;s17;d18;d15s19;s20;s12d21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₅N₅O₂S
All Atoms:	38
Heavy Atoms:	23
Chiral Atoms:	None

ZAP Information [?]

Total:	9.16128
Area:	525.007
Solvation:	-3.96389
Coulombic:	-41.9891

Bond Count [?]

All:	25
Single:	17
Double:	8
Rotors:	5
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	1.65
LogP (Chemaxon):	None

Name Annotations

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Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value