ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6800615

Chemical ID:

6800615

Name [?]:

methyl 3-[2-[2-(4-pyridyl)ethylsulfanyl]acetyl]aminothiophene-2-carboxylate

SMILES [?]:

COC(=O)c1c(ccs1)NC(=O)CSCCc2ccncc2

InChi [?]:

InChI=1/C15H16N2O3S2/c1-20-15(19)14-12(5-9-22-14)17-13(18)10-21-8-4-11-2-6-16-7-3-11/h2-3,5-7,9H,4,8,10H2,1H3,(H,17,18)

InChi Info:

AuxInfo=1/1/N:1,18,22,16,7,19,21,15,8,13,17,6,11,5,3,20,10,12,4,2,14,9/E:(2,3)(6,7)/rA:22nCOCOCCCCSNCOCSCCCCCNCC/rB:s1;s2;d3;s3;d5;s6;d7;s5s8;s6;s10;d11;s11;s13;s14;s15;s16;s17;d18;s19;d20;d17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₆N₂O₃S₂
All Atoms:	38
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	10.0131
Area:	555.395
Solvation:	-3.8718
Coulombic:	-45.205

Bond Count [?]

All:	23
Single:	16
Double:	7
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	336.431
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	2.05
LogP (Chemaxon):	2.08

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