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Chemical ID: 6897959

Cc1c2c(ncn(c2=O)C(C)C(=O)Nc3ccccc3)sc1C(=O)OCc4ccccc4

Chemical ID:

6897959

Name [?]:

benzyl 9-methyl-2-oxo-3-[1-(phenylcarbamoyl)ethyl]-7-thia-3,5-diazabicyclo[4.3.0]nona-4,8,10-triene-8-carboxylate

SMILES [?]:

Cc1c2c(ncn(c2=O)C(C)C(=O)Nc3ccccc3)sc1C(=O)OCc4ccccc4

InChi [?]:

InChI=1/C24H21N3O4S/c1-15-19-22(32-20(15)24(30)31-13-17-9-5-3-6-10-17)25-14-27(23(19)29)16(2)21(28)26-18-11-7-4-8-12-18/h3-12,14,16H,13H2,1-2H3,(H,26,28)

InChi Info:

AuxInfo=1/1/N:1,11,30,18,29,31,17,19,28,32,16,20,26,6,2,10,27,15,3,22,12,4,8,23,5,14,7,13,9,24,25,21/E:(5,6)(7,8)(9,10)(11,12)/rA:32cCCCCNCNCOCCCONCCCCCCSCCOOCCCCCCC/rB:s1;s2;d3;s4;d5;s6;s3s7;d8;s7;s10;s10;d12;s12;s14;s15;d16;s17;d18;d15s19;s4;d2s21;s22;d23;s23;s25;s26;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₁N₃O₄S
All Atoms:	53
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	12.8771
Area:	678.741
Solvation:	-4.09141
Coulombic:	-64.5109

Bond Count [?]

All:	35
Single:	23
Double:	12
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	447.507
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	2.83
LogP (Chemaxon):	4.12

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value