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Chemical ID: 4501290

Chemical ID:

4501290

Name [?]:

ethyl 2-amino-4-(3,4-dimethoxyphenyl)-5-methyl-thiophene-3-carboxylate

SMILES [?]:

CCOC(=O)c1c(c(sc1N)C)c2ccc(c(c2)OC)OC

InChi [?]:

InChI=1/C16H19NO4S/c1-5-21-16(18)14-13(9(2)22-15(14)17)10-6-7-11(19-3)12(8-10)20-4/h6-8H,5,17H2,1-4H3

InChi Info:

AuxInfo=1/0/N:1,12,22,20,2,14,15,18,8,13,16,17,7,6,10,4,11,5,21,19,3,9/rA:22nCCOCOCCCSCNCCCCCCCOCOC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d6s9;s10;s8;s7;s13;d14;s15;d16;d13s17;s17;s19;s16;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₉NO₄S
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	7.72193
Area:	514.004
Solvation:	-5.12818
Coulombic:	-50.7334

Bond Count [?]

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

Chemical Properties

Molecular Weight:	321.392
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	2.61
LogP (Chemaxon):	2.57

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