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Chemical ID: 6886407

Chemical ID:

6886407

Name [?]:

ethyl 7-methyl-5-oxo-4-pentyl-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-triene-8-carboxylate

SMILES [?]:

CCCCCn1cnc2c(c1=O)c(c(s2)C(=O)OCC)C

InChi [?]:

InChI=1/C15H20N2O3S/c1-4-6-7-8-17-9-16-13-11(14(17)18)10(3)12(21-13)15(19)20-5-2/h9H,4-8H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,20,21,2,19,3,4,5,7,13,10,14,9,11,16,8,6,12,17,18,15/rA:21nCCCCCNCNCCCOCCSCOOCCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;s6s10;d11;s10;d13;s9s14;s14;d16;s16;s18;s19;s13;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₂₀N₂O₃S
All Atoms:	41
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	10.7666
Area:	522.294
Solvation:	-2.29076
Coulombic:	-42.41

Bond Count [?]

All:	22
Single:	17
Double:	5
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	308.397
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	2.2
LogP (Chemaxon):	2.67

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