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Chemical ID: 5566754

Chemical ID:

5566754

Name [?]:

ethyl 2-(2-formylpyrrol-1-yl)-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate

SMILES [?]:

CCOC(=O)c1c2c(sc1n3cccc3C=O)CCCC2

InChi [?]:

InChI=1/C16H17NO3S/c1-2-20-16(19)14-12-7-3-4-8-13(12)21-15(14)17-9-5-6-11(17)10-18/h5-6,9-10H,2-4,7-8H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,20,19,13,14,21,18,12,16,15,7,8,6,10,4,11,17,5,3,9/rA:21nCCOCOCCCSCNCCCCCOCCCC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d6s9;s10;s11;d12;s13;s11d14;s15;d16;s8;s18;s19;s7s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₇NO₃S
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	9.5639
Area:	484.121
Solvation:	-2.53913
Coulombic:	-33.9929

Bond Count [?]

All:	23
Single:	17
Double:	6
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	303.377
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	2.48
LogP (Chemaxon):	2.46

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