methyl 3-[5-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]thiophen-2-yl]propanoate

C15H18N2O3S2 — CID 86617829

IUPACmethyl 3-[5-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]thiophen-2-yl]propanoate
SMILESCOC(=O)CCc1ccc(CCc2csc(NC(C)=O)n2)s1
InChIInChI=1S/C15H18N2O3S2/c1-10(18)16-15-17-11(9-21-15)3-4-12-5-6-13(22-12)7-8-14(19)20-2/h5-6,9H,3-4,7-8H2,1-2H3,(H,16,17,18)
InChIKeyBFQFRWMWPIDHQI-UHFFFAOYSA-N
MW338.45 g/mol
LogP3.05
Rot. Bonds7

About methyl 3-[5-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]thiophen-2-yl]propanoate

methyl 3-[5-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]thiophen-2-yl]propanoate (PubChem CID 86617829) has the molecular formula C15H18N2O3S2 and a molecular weight of 338.45 g/mol. Its IUPAC name is methyl 3-[5-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]thiophen-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[5-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]thiophen-2-yl]propanoate
PubChem CID86617829
Molecular FormulaC15H18N2O3S2
Molecular Weight338.45 g/mol
Exact Mass338.08
IUPAC Namemethyl 3-[5-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]thiophen-2-yl]propanoate
SMILESCOC(=O)CCc1ccc(CCc2csc(NC(C)=O)n2)s1
InChIInChI=1S/C15H18N2O3S2/c1-10(18)16-15-17-11(9-21-15)3-4-12-5-6-13(22-12)7-8-14(19)20-2/h5-6,9H,3-4,7-8H2,1-2H3,(H,16,17,18)
InChIKeyBFQFRWMWPIDHQI-UHFFFAOYSA-N
XLogP3.05
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]thiophen-2-yl]ethyl carbamate
CID 87791564
3-[5-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]thiophen-2-yl]-N-(diaminomethylidene)propanamide
CID 143197678
N-[4-(2-thiophen-2-ylethyl)-1,3-thiazol-2-yl]acetamide
CID 154216694
N-[4-[2-[5-[(1,3-dioxoisoindol-2-yl)methyl]thiophen-2-yl]ethyl]-1,3-thiazol-2-yl]acetamide
CID 87743192
methyl 3-[2-(benzylamino)-1,3-thiazol-4-yl]propanoate
CID 107039874
4-(2-acetamido-1,3-thiazol-4-yl)butanoic acid
CID 80656385
methyl 2-[5-[2-[2-(methylcarbamoyl)-1,3-thiazol-4-yl]ethyl]thiophen-2-yl]acetate
CID 148550465
methyl 2-[5-[2-[2-(dimethylcarbamoyl)-1,3-thiazol-4-yl]ethyl]thiophen-2-yl]acetate
CID 86617847
methyl 3-[2-(cyclopropylamino)-1,3-thiazol-4-yl]propanoate
CID 107039853
methyl 3-[2-[2-(carbamoylamino)ethylamino]-1,3-thiazol-4-yl]propanoate
CID 107040580
methyl 3-[2-[(5-amino-5-oxopentyl)amino]-1,3-thiazol-4-yl]propanoate
CID 114162847
4-[[4-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]carbamoylamino]butanoic acid
CID 122087221

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]thiophen-2-yl]propanoate?
The IUPAC name of methyl 3-[5-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]thiophen-2-yl]propanoate (CID 86617829) is methyl 3-[5-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]thiophen-2-yl]propanoate.
What is the SMILES notation for methyl 3-[5-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]thiophen-2-yl]propanoate?
The canonical SMILES for methyl 3-[5-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]thiophen-2-yl]propanoate is COC(=O)CCc1ccc(CCc2csc(NC(C)=O)n2)s1.
What is the InChIKey of methyl 3-[5-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]thiophen-2-yl]propanoate?
The InChIKey is BFQFRWMWPIDHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S2/c1-10(18)16-15-17-11(9-21-15)3-4-12-5-6-13(22-12)7-8-14(19)20-2/h5-6,9H,3-4,7-8H2,1-2H3,(H,16,17,18).
What are the key properties of methyl 3-[5-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]thiophen-2-yl]propanoate?
methyl 3-[5-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]thiophen-2-yl]propanoate has a molecular weight of 338.45 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]thiophen-2-yl]propanoate is sourced from PubChem (CID 86617829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).