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Chemical ID: 7385977

COCCCN1C(c2c(n[nH]c2C1=O)c3ccccc3O)c4ccc(cc4)SC

Chemical ID:

7385977

Name [?]:

2-(2-hydroxyphenyl)-7-(3-methoxypropyl)-8-(4-methylsulfanylphenyl)-3,4,7-triazabicyclo[3.3.0]octa-2,9-dien-6-one

SMILES [?]:

COCCCN1C(c2c(n[nH]c2C1=O)c3ccccc3O)c4ccc(cc4)SC

InChi [?]:

InChI=1/C22H23N3O3S/c1-28-13-5-12-25-21(14-8-10-15(29-2)11-9-14)18-19(23-24-20(18)22(25)27)16-6-3-4-7-17(16)26/h3-4,6-11,21,26H,5,12-13H2,1-2H3,(H,23,24)

InChi Info:

AuxInfo=1/1/N:1,29,17,18,4,16,19,23,27,24,26,5,3,22,25,15,20,8,9,12,7,13,10,11,6,21,14,2,28/E:(8,9)(10,11)/rA:29cCOCCCNCCCNNCCOCCCCCCOCCCCCCSC/rB:s1;s2;s3;s4;s5;s6;s7;s8;d9;s10;d8s11;s6s12;d13;s9;s15;d16;s17;d18;d15s19;s20;s7;s22;d23;s24;d25;d22s26;s25;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₃N₃O₃S
All Atoms:	52
Heavy Atoms:	29
Chiral Atoms:	1

ZAP Information [?]

Total:	9.41429
Area:	605.803
Solvation:	-5.73078
Coulombic:	-52.7545

Bond Count [?]

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

Chemical Properties

Molecular Weight:	409.502
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	3.89
LogP (Chemaxon):	3.2

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