ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7321723

Chemical ID:

7321723

Name [?]:

5-ethyl-4-methyl-N-phenyl-thiophene-2-carboxamide

SMILES [?]:

CCc1c(cc(s1)C(=O)Nc2ccccc2)C

InChi [?]:

InChI=1/C14H15NOS/c1-3-12-10(2)9-13(17-12)14(16)15-11-7-5-4-6-8-11/h4-9H,3H2,1-2H3,(H,15,16)

InChi Info:

AuxInfo=1/1/N:1,17,2,14,13,15,12,16,5,4,11,3,6,8,10,9,7/E:(5,6)(7,8)/rA:17nCCCCCCSCONCCCCCCC/rB:s1;s2;d3;s4;d5;s3s6;s6;d8;s8;s10;s11;d12;s13;d14;d11s15;s4;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₅NOS
All Atoms:	32
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	9.5314
Area:	440.314
Solvation:	-1.47645
Coulombic:	-23.8995

Bond Count [?]

All:	18
Single:	12
Double:	6
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	245.341
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	2.27
LogP (Chemaxon):	3.45

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value