ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6147886

CCOC(=O)c1c(csc1NC(=O)c2ccc(cc2)O)c3ccc(cc3)C

Chemical ID:

6147886

Name [?]:

ethyl 2-(4-hydroxybenzoyl)amino-4-(p-tolyl)thiophene-3-carboxylate

SMILES [?]:

CCOC(=O)c1c(csc1NC(=O)c2ccc(cc2)O)c3ccc(cc3)C

InChi [?]:

InChI=1/C21H19NO4S/c1-3-26-21(25)18-17(14-6-4-13(2)5-7-14)12-27-20(18)22-19(24)15-8-10-16(23)11-9-15/h4-12,23H,3H2,1-2H3,(H,22,24)

InChi Info:

AuxInfo=1/1/N:1,27,2,23,25,22,26,15,19,16,18,8,24,21,14,17,7,6,12,10,4,11,20,13,5,3,9/E:(4,5)(6,7)(8,9)(10,11)/rA:27nCCOCOCCCSCNCOCCCCCCOCCCCCCC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d6s9;s10;s11;d12;s12;s14;d15;s16;d17;d14s18;s17;s7;s21;d22;s23;d24;d21s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₉NO₄S
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	11.1196
Area:	599.596
Solvation:	-3.87033
Coulombic:	-58.3777

Bond Count [?]

All:	29
Single:	19
Double:	10
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	381.446
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	5.02
LogP (Chemaxon):	5.1

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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