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Chemical ID: 4161719

Chemical ID:

4161719

Name [?]:

4-butyl-7-(3,4-dimethoxyphenyl)-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-5-one

SMILES [?]:

CCCCn1cnc2c(c1=O)c(cs2)c3ccc(c(c3)OC)OC

InChi [?]:

InChI=1/C18H20N2O3S/c1-4-5-8-20-11-19-17-16(18(20)21)13(10-24-17)12-6-7-14(22-2)15(9-12)23-3/h6-7,9-11H,4-5,8H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,24,22,2,3,16,17,4,20,13,6,15,12,18,19,9,8,10,7,5,11,23,21,14/rA:24nCCCCNCNCCCOCCSCCCCCCOCOC/rB:s1;s2;s3;s4;s5;d6;s7;d8;s5s9;d10;s9;d12;s8s13;s12;s15;d16;s17;d18;d15s19;s19;s21;s18;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₀N₂O₃S
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	8.3175
Area:	543.125
Solvation:	-5.26063
Coulombic:	-36.7951

Bond Count [?]

All:	26
Single:	19
Double:	7
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	344.429
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	2.96
LogP (Chemaxon):	3.35

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value