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Chemical ID: 6850679

CCOc1ccc(cc1)NC(=O)Cn2cnc3c(c2=O)c(c(s3)C(=O)Nc4ccccc4)C

Chemical ID:

6850679

Name [?]:

4-[(4-ethoxyphenyl)carbamoylmethyl]-7-methyl-5-oxo-N-phenyl-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-triene-8-carboxamide

SMILES [?]:

CCOc1ccc(cc1)NC(=O)Cn2cnc3c(c2=O)c(c(s3)C(=O)Nc4ccccc4)C

InChi [?]:

InChI=1/C24H22N4O4S/c1-3-32-18-11-9-17(10-12-18)26-19(29)13-28-14-25-23-20(24(28)31)15(2)21(33-23)22(30)27-16-7-5-4-6-8-16/h4-12,14H,3,13H2,1-2H3,(H,26,29)(H,27,30)

InChi Info:

AuxInfo=1/1/N:1,33,2,30,29,31,28,32,6,8,5,9,13,15,21,27,7,4,11,18,22,24,17,19,16,10,26,14,12,25,20,3,23/E:(5,6)(7,8)(9,10)(11,12)/rA:33nCCOCCCCCCNCOCNCNCCCOCCSCONCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s11;s13;s14;d15;s16;d17;s14s18;d19;s18;d21;s17s22;s22;d24;s24;s26;s27;d28;s29;d30;d27s31;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₂N₄O₄S
All Atoms:	55
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	11.8077
Area:	695.616
Solvation:	-5.58265
Coulombic:	-70.6105

Bond Count [?]

All:	36
Single:	24
Double:	12
Rotors:	9
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	462.522
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	1.97
LogP (Chemaxon):	3.4

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value