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Chemical ID: 6179154

Chemical ID:

6179154

Name [?]:

methyl 3-(2-phenylacetyl)amino-4,5-dihydrothiophene-2-carboxylate

SMILES [?]:

COC(=O)C1=C(CCS1)NC(=O)Cc2ccccc2

InChi [?]:

InChI=1/C14H15NO3S/c1-18-14(17)13-11(7-8-19-13)15-12(16)9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,15,16)

InChi Info:

AuxInfo=1/1/N:1,17,16,18,15,19,7,8,13,14,6,11,5,3,10,12,4,2,9/E:(3,4)(5,6)/rA:19nCOCOCCCCSNCOCCCCCCC/rB:s1;s2;d3;s3;d5;s6;s7;s5s8;s6;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₅NO₃S
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	8.94004
Area:	466.876
Solvation:	-2.73185
Coulombic:	-41.1354

Bond Count [?]

All:	20
Single:	14
Double:	6
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	277.34
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	2.27
LogP (Chemaxon):	0.48

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