ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 3994773

Chemical ID:

3994773

Name [?]:

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

SMILES [?]:

CCOC(=O)c1c(c(sc1N)C(=O)NC)C

InChi [?]:

InChI=1/C10H14N2O3S/c1-4-15-10(14)6-5(2)7(9(13)12-3)16-8(6)11/h4,11H2,1-3H3,(H,12,13)

InChi Info:

AuxInfo=1/1/N:1,16,15,2,7,6,8,10,12,4,11,14,13,5,3,9/rA:16nCCOCOCCCSCNCONCC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d6s9;s10;s8;d12;s12;s14;s7;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₀H₁₄N₂O₃S
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	8.46315
Area:	427.89
Solvation:	-2.23411
Coulombic:	-57.7477

Bond Count [?]

All:	16
Single:	12
Double:	4
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	242.296
H-Bond Donors:	3
H-Bond Acceptors:	5
XLogP:	0.48
LogP (Chemaxon):	0.51

Name Annotations

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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