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Chemical ID: 5348110

CCN(CC)c1ccc(cc1)C=c2c(=O)n3c(=NC(=C(C3c4ccc(cc4)C(C)C)C(=O)OCC)C)s2

Chemical ID:

5348110

Name [?]:

ethyl 8-[(4-diethylaminophenyl)methylene]-2-(4-isopropylphenyl)-4-methyl-9-oxo-7-thia-1,5-diazabicyclo[4.3.0]nona-3,5-diene-3-carboxylate

SMILES [?]:

CCN(CC)c1ccc(cc1)C=c2c(=O)n3c(=NC(=C(C3c4ccc(cc4)C(C)C)C(=O)OCC)C)s2

InChi [?]:

InChI=1/C30H35N3O3S/c1-7-32(8-2)24-16-10-21(11-17-24)18-25-28(34)33-27(23-14-12-22(13-15-23)19(4)5)26(29(35)36-9-3)20(6)31-30(33)37-25/h10-19,27H,7-9H2,1-6H3

InChi Info:

AuxInfo=1/0/N:1,5,35,29,30,36,2,4,34,8,10,24,26,23,27,7,11,12,28,19,9,25,22,6,13,20,21,14,31,17,18,3,16,15,32,33,37/E:(1,2)(4,5)(7,8)(10,11)(12,13)(14,15)(16,17)/rA:37cCCNCCCCCCCCCCCONCNCCCCCCCCCCCCCOOCCCS/rB:s1;s2;s3;s4;s3;s6;d7;s8;d9;d6s10;s9;w12;s13;d14;s14;s16;d17;s18;d19;s16s20;s21;s22;d23;s24;d25;d22s26;s25;s28;s28;s20;d31;s31;s33;s34;s19;s13s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₀H₃₅N₃O₃S
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	1

ZAP Information [?]

Total:	15.7519
Area:	755.06
Solvation:	-3.12459
Coulombic:	-51.5107

Bond Count [?]

All:	40
Single:	29
Double:	11
Rotors:	9
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	517.683
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	6.12
LogP (Chemaxon):	6.36

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