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Chemical ID: 6850072

CCOC(=O)c1c2c(sc1NC(=O)c3ccc(cc3)OC(C)C(=O)OCC(C)C)CCCC2

Chemical ID:

6850072

Name [?]:

ethyl 2-[4-(1-isobutoxycarbonylethoxy)benzoyl]amino-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate

SMILES [?]:

CCOC(=O)c1c2c(sc1NC(=O)c3ccc(cc3)OC(C)C(=O)OCC(C)C)CCCC2

InChi [?]:

InChI=1/C25H31NO6S/c1-5-30-25(29)21-19-8-6-7-9-20(19)33-23(21)26-22(27)17-10-12-18(13-11-17)32-16(4)24(28)31-14-15(2)3/h10-13,15-16H,5-9,14H2,1-4H3,(H,26,27)

InChi Info:

AuxInfo=1/1/N:1,28,29,22,2,32,31,33,30,15,19,16,18,26,27,21,14,17,7,8,6,12,10,23,4,11,13,24,5,3,25,20,9/E:(2,3)(10,11)(12,13)/rA:33cCCOCOCCCSCNCOCCCCCCOCCCOOCCCCCCCC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d6s9;s10;s11;d12;s12;s14;d15;s16;d17;d14s18;s17;s20;s21;s21;d23;s23;s25;s26;s27;s27;s8;s30;s31;s7s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₃₁NO₆S
All Atoms:	64
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	13.7424
Area:	749.386
Solvation:	-4.99229
Coulombic:	-69.2816

Bond Count [?]

All:	35
Single:	27
Double:	8
Rotors:	12
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	473.583
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	4.72
LogP (Chemaxon):	5.13

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

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Chemical Mix	Source	External ID	Descriptor	Value