ethyl 2-[(2-chloroacetyl)amino]-4-methylthiophene-3-carboxylate

C10H12ClNO3S — CID 2777457

IUPACethyl 2-[(2-chloroacetyl)amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(C)csc1NC(=O)CCl
InChIInChI=1S/C10H12ClNO3S/c1-3-15-10(14)8-6(2)5-16-9(8)12-7(13)4-11/h5H,3-4H2,1-2H3,(H,12,13)
InChIKeyFNHRABDDUBUKTK-UHFFFAOYSA-N
MW261.73 g/mol
LogP2.41
Rot. Bonds4

About ethyl 2-[(2-chloroacetyl)amino]-4-methylthiophene-3-carboxylate

ethyl 2-[(2-chloroacetyl)amino]-4-methylthiophene-3-carboxylate (PubChem CID 2777457) has the molecular formula C10H12ClNO3S and a molecular weight of 261.73 g/mol. Its IUPAC name is ethyl 2-[(2-chloroacetyl)amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2-chloroacetyl)amino]-4-methylthiophene-3-carboxylate
PubChem CID2777457
Molecular FormulaC10H12ClNO3S
Molecular Weight261.73 g/mol
Exact Mass261.02
IUPAC Nameethyl 2-[(2-chloroacetyl)amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(C)csc1NC(=O)CCl
InChIInChI=1S/C10H12ClNO3S/c1-3-15-10(14)8-6(2)5-16-9(8)12-7(13)4-11/h5H,3-4H2,1-2H3,(H,12,13)
InChIKeyFNHRABDDUBUKTK-UHFFFAOYSA-N
XLogP2.41
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.73
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(methoxycarbonylamino)-4-methylthiophene-3-carboxylate
CID 59636673
ethyl 2-[(2-chloroacetyl)amino]-4-cyclopropylthiophene-3-carboxylate
CID 2432665
ethyl 2-[(2,2-dichloroacetyl)amino]-4-methylthiophene-3-carboxylate
CID 2777458
ethyl 2-[(2-chloroacetyl)amino]-4-methylthiophene-3-carboxylate;ethyl 4-methyl-2-[(2-piperidin-1-ylacetyl)amino]thiophene-3-carboxylate;piperidine
CID 159183923
ethyl 2-(2-ethoxyethylcarbamoylamino)-4-methylthiophene-3-carboxylate
CID 122574677
ethyl 2-[(2-chlorobenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 2807643
ethyl 4-methyl-2-(1,1,1-trifluoropropan-2-ylcarbamoylamino)thiophene-3-carboxylate
CID 122574769
ethyl 2-(cyclobutylcarbamoylamino)-4-methylthiophene-3-carboxylate
CID 134366408
ethyl 2-[(2-methoxycyclopropyl)carbamoylamino]-4-methylthiophene-3-carboxylate
CID 134366435
ethyl 2-(2,2-dicyanoethenylamino)-4-methylthiophene-3-carboxylate
CID 2807609
ethyl 2-[(2-chloroacetyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 4216825
ethyl 2-[(2,4-dihydroxybenzenecarbothioyl)amino]-4-methylthiophene-3-carboxylate
CID 135471561

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-chloroacetyl)amino]-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(2-chloroacetyl)amino]-4-methylthiophene-3-carboxylate (CID 2777457) is ethyl 2-[(2-chloroacetyl)amino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(2-chloroacetyl)amino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(2-chloroacetyl)amino]-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(C)csc1NC(=O)CCl.
What is the InChIKey of ethyl 2-[(2-chloroacetyl)amino]-4-methylthiophene-3-carboxylate?
The InChIKey is FNHRABDDUBUKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO3S/c1-3-15-10(14)8-6(2)5-16-9(8)12-7(13)4-11/h5H,3-4H2,1-2H3,(H,12,13).
What are the key properties of ethyl 2-[(2-chloroacetyl)amino]-4-methylthiophene-3-carboxylate?
ethyl 2-[(2-chloroacetyl)amino]-4-methylthiophene-3-carboxylate has a molecular weight of 261.73 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-chloroacetyl)amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 2777457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).