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Chemical ID: 6875402

Cc1ccc(cc1)c2c(sc3c2c(=O)n(cn3)CC(=O)Nc4ccc(cc4)OC)C

Chemical ID:

6875402

Name [?]:

N-(4-methoxyphenyl)-2-[8-methyl-5-oxo-7-(p-tolyl)-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]-acetamide

SMILES [?]:

Cc1ccc(cc1)c2c(sc3c2c(=O)n(cn3)CC(=O)Nc4ccc(cc4)OC)C

InChi [?]:

InChI=1/C23H21N3O3S/c1-14-4-6-16(7-5-14)20-15(2)30-22-21(20)23(28)26(13-24-22)12-19(27)25-17-8-10-18(29-3)11-9-17/h4-11,13H,12H2,1-3H3,(H,25,27)

InChi Info:

AuxInfo=1/1/N:1,30,29,3,7,4,6,23,27,24,26,18,16,2,9,5,22,25,19,8,12,11,13,17,21,15,20,14,28,10/E:(4,5)(6,7)(8,9)(10,11)/rA:30nCCCCCCCCCSCCCONCNCCONCCCCCCOCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;s10;s8d11;s12;d13;s13;s15;s11d16;s15;s18;d19;s19;s21;s22;d23;s24;d25;d22s26;s25;s28;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₁N₃O₃S
All Atoms:	51
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	10.751
Area:	630.637
Solvation:	-5.01495
Coulombic:	-49.705

Bond Count [?]

All:	33
Single:	22
Double:	11
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	419.497
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	2.99
LogP (Chemaxon):	3.94

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