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Chemical ID: 7062709

Cc1c(c(=O)n(n1C)c2ccccc2)NC(=O)c3ccccc3SC4CC(=O)N(C4=O)c5ccccc5

Chemical ID:

7062709

Name [?]:

N-(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)-2-(2,5-dioxo-1-phenyl-pyrrolidin-3-yl)sulfanyl-benzamide

SMILES [?]:

Cc1c(c(=O)n(n1C)c2ccccc2)NC(=O)c3ccccc3SC4CC(=O)N(C4=O)c5ccccc5

InChi [?]:

InChI=1/C28H24N4O4S/c1-18-25(28(36)32(30(18)2)20-13-7-4-8-14-20)29-26(34)21-15-9-10-16-22(21)37-23-17-24(33)31(27(23)35)19-11-5-3-6-12-19/h3-16,23H,17H2,1-2H3,(H,29,34)

InChi Info:

AuxInfo=1/1/N:1,8,35,12,34,36,11,13,20,21,33,37,10,14,19,22,26,2,32,9,18,23,25,27,3,16,30,4,15,7,29,6,28,17,31,5,24/E:(5,6)(7,8)(11,12)(13,14)/rA:37cCCCCONNCCCCCCCNCOCCCCCCSCCCONCOCCCCCC/rB:s1;d2;s3;d4;s4;s2s6;s7;s6;s9;d10;s11;d12;d9s13;s3;s15;d16;s16;s18;d19;s20;d21;d18s22;s23;s24;s25;s26;d27;s27;s25s29;d30;s29;s32;d33;s34;d35;d32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₂₄N₄O₄S
All Atoms:	61
Heavy Atoms:	37
Chiral Atoms:	2

ZAP Information [?]

Total:	12.091
Area:	731.715
Solvation:	-6.20188
Coulombic:	-63.7747

Bond Count [?]

All:	41
Single:	27
Double:	14
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	512.581
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	3.53
LogP (Chemaxon):	3.03

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