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Chemical ID: 6877131

CCOc1ccc(cc1)c2c(sc3c2c(=O)n(cn3)CCCc4ccccc4)C

Chemical ID:

6877131

Name [?]:

7-(4-ethoxyphenyl)-8-methyl-4-(3-phenylpropyl)-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-5-one

SMILES [?]:

CCOc1ccc(cc1)c2c(sc3c2c(=O)n(cn3)CCCc4ccccc4)C

InChi [?]:

InChI=1/C24H24N2O2S/c1-3-28-20-13-11-19(12-14-20)21-17(2)29-23-22(21)24(27)26(16-25-23)15-7-10-18-8-5-4-6-9-18/h4-6,8-9,11-14,16H,3,7,10,15H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,29,2,26,25,27,21,24,28,22,6,8,5,9,20,18,11,23,7,4,10,14,13,15,19,17,16,3,12/E:(5,6)(8,9)(11,12)(13,14)/rA:29nCCOCCCCCCCCSCCCONCNCCCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s11;s12;s10d13;s14;d15;s15;s17;s13d18;s17;s20;s21;s22;s23;d24;s25;d26;d23s27;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₄N₂O₂S
All Atoms:	53
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	12.5308
Area:	643.516
Solvation:	-3.55711
Coulombic:	-32.0167

Bond Count [?]

All:	32
Single:	22
Double:	10
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	404.526
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	4.46
LogP (Chemaxon):	5.16

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