methyl 4-(4-acetamidobut-1-enyl)thiophene-2-carboxylate

C12H15NO3S — CID 170488502

IUPACmethyl 4-(4-acetamidobut-1-enyl)thiophene-2-carboxylate
SMILESCOC(=O)c1cc(C=CCCNC(C)=O)cs1
InChIInChI=1S/C12H15NO3S/c1-9(14)13-6-4-3-5-10-7-11(17-8-10)12(15)16-2/h3,5,7-8H,4,6H2,1-2H3,(H,13,14)
InChIKeyQYFBGRAZDRVGSV-UHFFFAOYSA-N
MW253.32 g/mol
LogP2.07
Rot. Bonds5

About methyl 4-(4-acetamidobut-1-enyl)thiophene-2-carboxylate

methyl 4-(4-acetamidobut-1-enyl)thiophene-2-carboxylate (PubChem CID 170488502) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is methyl 4-(4-acetamidobut-1-enyl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-acetamidobut-1-enyl)thiophene-2-carboxylate
PubChem CID170488502
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Namemethyl 4-(4-acetamidobut-1-enyl)thiophene-2-carboxylate
SMILESCOC(=O)c1cc(C=CCCNC(C)=O)cs1
InChIInChI=1S/C12H15NO3S/c1-9(14)13-6-4-3-5-10-7-11(17-8-10)12(15)16-2/h3,5,7-8H,4,6H2,1-2H3,(H,13,14)
InChIKeyQYFBGRAZDRVGSV-UHFFFAOYSA-N
XLogP2.07
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-(5-acetylthiophen-3-yl)but-3-enyl]acetamide
CID 170488258
4-[4-(methylamino)but-1-enyl]thiophene-2-carboxylic acid
CID 170495337
methyl 5-(4-acetamidobut-1-enyl)-2-methylbenzoate
CID 170489218
methyl 4-(3-azidoprop-1-enyl)thiophene-2-carboxylate
CID 169461595
methyl 5-(4-acetamidobut-1-enyl)-3-amino-2-methylbenzoate
CID 170489571
N-[4-(3,5-difluoro-4-methoxyphenyl)but-3-enyl]acetamide
CID 170489005
methyl 6-(4-acetamidobut-1-enyl)-1H-indole-2-carboxylate
CID 170489634
N-[4-(4-ethylphenyl)but-3-enyl]acetamide
CID 170488200
1-[4-(4-aminobut-1-enyl)thiophen-2-yl]ethanone
CID 170486563
methyl 5-(4-acetamidobut-1-enyl)-1H-indole-3-carboxylate
CID 170489633
N-[4-(3-methylphenyl)but-3-enyl]acetamide
CID 170488073
N-[4-(3-amino-4-hydroxyphenyl)but-3-enyl]acetamide
CID 170488438

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-acetamidobut-1-enyl)thiophene-2-carboxylate?
The IUPAC name of methyl 4-(4-acetamidobut-1-enyl)thiophene-2-carboxylate (CID 170488502) is methyl 4-(4-acetamidobut-1-enyl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 4-(4-acetamidobut-1-enyl)thiophene-2-carboxylate?
The canonical SMILES for methyl 4-(4-acetamidobut-1-enyl)thiophene-2-carboxylate is COC(=O)c1cc(C=CCCNC(C)=O)cs1.
What is the InChIKey of methyl 4-(4-acetamidobut-1-enyl)thiophene-2-carboxylate?
The InChIKey is QYFBGRAZDRVGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-9(14)13-6-4-3-5-10-7-11(17-8-10)12(15)16-2/h3,5,7-8H,4,6H2,1-2H3,(H,13,14).
What are the key properties of methyl 4-(4-acetamidobut-1-enyl)thiophene-2-carboxylate?
methyl 4-(4-acetamidobut-1-enyl)thiophene-2-carboxylate has a molecular weight of 253.32 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-acetamidobut-1-enyl)thiophene-2-carboxylate is sourced from PubChem (CID 170488502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).