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Chemical ID: 3995537

Chemical ID:

3995537

Name [?]:

ethyl 2-amino-4-(bromomethyl)-5-(dimethylcarbamoyl)thiophene-3-carboxylate

SMILES [?]:

CCOC(=O)c1c(c(sc1N)C(=O)N(C)C)CBr

InChi [?]:

InChI=1/C11H15BrN2O3S/c1-4-17-11(16)7-6(5-12)8(18-9(7)13)10(15)14(2)3/h4-5,13H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,15,16,2,17,7,6,8,10,12,4,18,11,14,13,5,3,9/E:(2,3)/rA:18nCCOCOCCCSCNCONCCCBr/rB:s1;s2;s3;d4;s4;s6;d7;s8;d6s9;s10;s8;d12;s12;s14;s14;s7;s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₁₅BrN₂O₃S
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	8.88546
Area:	458.653
Solvation:	-2.58087
Coulombic:	-52.8311

Bond Count [?]

All:	18
Single:	14
Double:	4
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	335.218
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	1.19
LogP (Chemaxon):	0.96

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