methyl 2-(4-chlorobutanoylamino)-4-thiophen-2-ylthiophene-3-carboxylate

C14H14ClNO3S2 — CID 2384089

IUPACmethyl 2-(4-chlorobutanoylamino)-4-thiophen-2-ylthiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2cccs2)csc1NC(=O)CCCCl
InChIInChI=1S/C14H14ClNO3S2/c1-19-14(18)12-9(10-4-3-7-20-10)8-21-13(12)16-11(17)5-2-6-15/h3-4,7-8H,2,5-6H2,1H3,(H,16,17)
InChIKeyZGYSMOZRJMMEQJ-UHFFFAOYSA-N
MW343.86 g/mol
LogP4.22
Rot. Bonds6

About methyl 2-(4-chlorobutanoylamino)-4-thiophen-2-ylthiophene-3-carboxylate

methyl 2-(4-chlorobutanoylamino)-4-thiophen-2-ylthiophene-3-carboxylate (PubChem CID 2384089) has the molecular formula C14H14ClNO3S2 and a molecular weight of 343.86 g/mol. Its IUPAC name is methyl 2-(4-chlorobutanoylamino)-4-thiophen-2-ylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-chlorobutanoylamino)-4-thiophen-2-ylthiophene-3-carboxylate
PubChem CID2384089
Molecular FormulaC14H14ClNO3S2
Molecular Weight343.86 g/mol
Exact Mass343.01
IUPAC Namemethyl 2-(4-chlorobutanoylamino)-4-thiophen-2-ylthiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2cccs2)csc1NC(=O)CCCCl
InChIInChI=1S/C14H14ClNO3S2/c1-19-14(18)12-9(10-4-3-7-20-10)8-21-13(12)16-11(17)5-2-6-15/h3-4,7-8H,2,5-6H2,1H3,(H,16,17)
InChIKeyZGYSMOZRJMMEQJ-UHFFFAOYSA-N
XLogP4.22
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.86
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(4-aminobutanoylamino)-4-thiophen-2-ylthiophene-3-carboxylate
CID 82034031
methyl 2-[[2-(2-prop-2-enylphenoxy)acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 16644359
methyl 4-thiophen-2-yl-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate
CID 1277418
methyl 2-[(2-fluorobenzoyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 16644350
2-(6-oxohexanoylamino)-4-thiophen-2-ylthiophene-3-carboxylic acid
CID 143507717
methyl 2-[(2-acetyloxy-2-phenylacetyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 3433986
methyl 4-(4-ethylphenyl)-2-(pentanoylamino)thiophene-3-carboxylate
CID 19199677
ethyl 2-[[2-(2-ethoxyphenoxy)acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 167902497
methyl 4-(4-chlorophenyl)-2-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]thiophene-3-carboxylate
CID 108807715
methyl 4-(4-fluorophenyl)-2-(pentanoylamino)thiophene-3-carboxylate
CID 5076598
methyl 2-[(5-bromopyridine-3-carbonyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 23611145
ethyl 2-(1,3-thiazole-4-carbonylamino)-4-thiophen-2-ylthiophene-3-carboxylate
CID 84560643

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chlorobutanoylamino)-4-thiophen-2-ylthiophene-3-carboxylate?
The IUPAC name of methyl 2-(4-chlorobutanoylamino)-4-thiophen-2-ylthiophene-3-carboxylate (CID 2384089) is methyl 2-(4-chlorobutanoylamino)-4-thiophen-2-ylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-(4-chlorobutanoylamino)-4-thiophen-2-ylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-(4-chlorobutanoylamino)-4-thiophen-2-ylthiophene-3-carboxylate is COC(=O)c1c(-c2cccs2)csc1NC(=O)CCCCl.
What is the InChIKey of methyl 2-(4-chlorobutanoylamino)-4-thiophen-2-ylthiophene-3-carboxylate?
The InChIKey is ZGYSMOZRJMMEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO3S2/c1-19-14(18)12-9(10-4-3-7-20-10)8-21-13(12)16-11(17)5-2-6-15/h3-4,7-8H,2,5-6H2,1H3,(H,16,17).
What are the key properties of methyl 2-(4-chlorobutanoylamino)-4-thiophen-2-ylthiophene-3-carboxylate?
methyl 2-(4-chlorobutanoylamino)-4-thiophen-2-ylthiophene-3-carboxylate has a molecular weight of 343.86 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chlorobutanoylamino)-4-thiophen-2-ylthiophene-3-carboxylate is sourced from PubChem (CID 2384089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).