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Chemical ID: 6761444

CCOC(=O)c1c(c2c(s1)ncn(c2=O)CC(=O)N3CCCc4c3cccc4)C

Chemical ID:

6761444

Name [?]:

ethyl 3-(3,4-dihydro-2H-quinolin-1-ylcarbonylmethyl)-9-methyl-2-oxo-7-thia-3,5-diazabicyclo[4.3.0]nona-4,8,10-triene-8-carboxylate

SMILES [?]:

CCOC(=O)c1c(c2c(s1)ncn(c2=O)CC(=O)N3CCCc4c3cccc4)C

InChi [?]:

InChI=1/C21H21N3O4S/c1-3-28-21(27)18-13(2)17-19(29-18)22-12-23(20(17)26)11-16(25)24-10-6-8-14-7-4-5-9-15(14)24/h4-5,7,9,12H,3,6,8,10-11H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,29,2,27,26,21,28,22,25,20,16,12,7,23,24,17,8,6,9,14,4,11,13,19,18,15,5,3,10/rA:29nCCOCOCCCCSNCNCOCCONCCCCCCCCCC/rB:s1;s2;s3;d4;s4;d6;s7;d8;s6s9;s9;d11;s12;s8s13;d14;s13;s16;d17;s17;s19;s20;s21;s22;s19s23;d24;s25;d26;d23s27;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₁N₃O₄S
All Atoms:	50
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	11.1073
Area:	612.297
Solvation:	-4.20015
Coulombic:	-57.1005

Bond Count [?]

All:	32
Single:	23
Double:	9
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	411.475
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	1.36
LogP (Chemaxon):	2.3

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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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