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Chemical ID: 6883296

Cc1c2c(ncn(c2=O)CC(=O)Nc3ccc(cc3)Oc4ccccc4)sc1C(=O)Nc5ccccc5

Chemical ID:

6883296

Name [?]:

9-methyl-2-oxo-3-[(4-phenoxyphenyl)carbamoylmethyl]-N-phenyl-7-thia-3,5-diazabicyclo[4.3.0]nona-4,8,10-triene-8-carboxamide

SMILES [?]:

Cc1c2c(ncn(c2=O)CC(=O)Nc3ccc(cc3)Oc4ccccc4)sc1C(=O)Nc5ccccc5

InChi [?]:

InChI=1/C28H22N4O4S/c1-18-24-27(37-25(18)26(34)31-19-8-4-2-5-9-19)29-17-32(28(24)35)16-23(33)30-20-12-14-22(15-13-20)36-21-10-6-3-7-11-21/h2-15,17H,16H2,1H3,(H,30,33)(H,31,34)

InChi Info:

AuxInfo=1/1/N:1,35,24,34,36,23,25,33,37,22,26,15,19,16,18,10,6,2,32,14,21,17,11,3,28,29,4,8,5,13,31,7,12,30,9,20,27/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:37nCCCCNCNCOCCONCCCCCCOCCCCCCSCCONCCCCCC/rB:s1;s2;d3;s4;d5;s6;s3s7;d8;s7;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s17;s20;s21;d22;s23;d24;d21s25;s4;d2s27;s28;d29;s29;s31;s32;d33;s34;d35;d32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₂₂N₄O₄S
All Atoms:	59
Heavy Atoms:	37
Chiral Atoms:	0

ZAP Information [?]

Total:	13.3753
Area:	746.062
Solvation:	-5.27629
Coulombic:	-72.3971

Bond Count [?]

All:	41
Single:	26
Double:	15
Rotors:	9
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	510.565
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	3.11
LogP (Chemaxon):	4.74

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