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Chemical ID: 4692890

Chemical ID:

4692890

Name [?]:

(2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl) 3-chlorobenzoate

SMILES [?]:

CSc1nc2c(c(n1)OC(=O)c3cccc(c3)Cl)CCCC2

InChi [?]:

InChI=1/C16H15ClN2O2S/c1-22-16-18-13-8-3-2-7-12(13)14(19-16)21-15(20)10-5-4-6-11(17)9-10/h4-6,9H,2-3,7-8H2,1H3

InChi Info:

AuxInfo=1/0/N:1,20,21,14,13,15,19,22,17,12,16,6,5,7,10,3,18,4,8,11,9,2/rA:22nCSCNCCCNOCOCCCCCCClCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;d10;s10;s12;d13;s14;d15;d12s16;s16;s6;s19;s20;s5s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₅ClN₂O₂S
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	11.2978
Area:	518.188
Solvation:	-1.65692
Coulombic:	-33.6638

Bond Count [?]

All:	24
Single:	17
Double:	7
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	334.821
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	4.33
LogP (Chemaxon):	4.85

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value