ethyl 2-[(2-chloroacetyl)amino]-4-phenyl-5-thiocyanatothiophene-3-carboxylate

C16H13ClN2O3S2 — CID 2384267

IUPACethyl 2-[(2-chloroacetyl)amino]-4-phenyl-5-thiocyanatothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CCl)sc(SC#N)c1-c1ccccc1
InChIInChI=1S/C16H13ClN2O3S2/c1-2-22-15(21)13-12(10-6-4-3-5-7-10)16(23-9-18)24-14(13)19-11(20)8-17/h3-7H,2,8H2,1H3,(H,19,20)
InChIKeyOUIILGQOBXYNEO-UHFFFAOYSA-N
MW380.88 g/mol
LogP4.34
Rot. Bonds6

About ethyl 2-[(2-chloroacetyl)amino]-4-phenyl-5-thiocyanatothiophene-3-carboxylate

ethyl 2-[(2-chloroacetyl)amino]-4-phenyl-5-thiocyanatothiophene-3-carboxylate (PubChem CID 2384267) has the molecular formula C16H13ClN2O3S2 and a molecular weight of 380.88 g/mol. Its IUPAC name is ethyl 2-[(2-chloroacetyl)amino]-4-phenyl-5-thiocyanatothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2-chloroacetyl)amino]-4-phenyl-5-thiocyanatothiophene-3-carboxylate
PubChem CID2384267
Molecular FormulaC16H13ClN2O3S2
Molecular Weight380.88 g/mol
Exact Mass380.01
IUPAC Nameethyl 2-[(2-chloroacetyl)amino]-4-phenyl-5-thiocyanatothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CCl)sc(SC#N)c1-c1ccccc1
InChIInChI=1S/C16H13ClN2O3S2/c1-2-22-15(21)13-12(10-6-4-3-5-7-10)16(23-9-18)24-14(13)19-11(20)8-17/h3-7H,2,8H2,1H3,(H,19,20)
InChIKeyOUIILGQOBXYNEO-UHFFFAOYSA-N
XLogP4.34
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.88
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-acetamido-5-acetyl-4-phenylthiophene-3-carboxylate
CID 833795
ethyl 2-(4-aminobutanoylamino)-5-methyl-4-phenylthiophene-3-carboxylate
CID 82034028
diethyl 5-[[2-(4-chlorophenoxy)acetyl]amino]-3-phenylthiophene-2,4-dicarboxylate
CID 126119034
ethyl 2-(2,2-dimethylpropanoylamino)-5-methyl-4-phenylthiophene-3-carboxylate
CID 733884
ethyl 5-methyl-4-phenyl-2-[3-(4-propan-2-ylphenyl)propanoylamino]thiophene-3-carboxylate
CID 19221557
ethyl 2-[(2-cyclopentylsulfanylacetyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 7825650
4-[(3-ethoxycarbonyl-5-ethyl-4-phenylthiophen-2-yl)carbamoyl]benzoic acid
CID 2921723
ethyl 5-methyl-2-[(4-methylbenzoyl)amino]-4-phenylthiophene-3-carboxylate
CID 2281503
[2-[(5-bromo-3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate
CID 55394612
ethyl 2-[3-[[(2R,3R)-1-amino-3-methyl-1-oxopentan-2-yl]amino]propanoylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 97095603
ethyl 2-[3-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]propanoylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 71905513
ethyl 5-methyl-2-[[2-(4-methylpiperazine-1,4-diium-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 8896186

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-chloroacetyl)amino]-4-phenyl-5-thiocyanatothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(2-chloroacetyl)amino]-4-phenyl-5-thiocyanatothiophene-3-carboxylate (CID 2384267) is ethyl 2-[(2-chloroacetyl)amino]-4-phenyl-5-thiocyanatothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(2-chloroacetyl)amino]-4-phenyl-5-thiocyanatothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(2-chloroacetyl)amino]-4-phenyl-5-thiocyanatothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CCl)sc(SC#N)c1-c1ccccc1.
What is the InChIKey of ethyl 2-[(2-chloroacetyl)amino]-4-phenyl-5-thiocyanatothiophene-3-carboxylate?
The InChIKey is OUIILGQOBXYNEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O3S2/c1-2-22-15(21)13-12(10-6-4-3-5-7-10)16(23-9-18)24-14(13)19-11(20)8-17/h3-7H,2,8H2,1H3,(H,19,20).
What are the key properties of ethyl 2-[(2-chloroacetyl)amino]-4-phenyl-5-thiocyanatothiophene-3-carboxylate?
ethyl 2-[(2-chloroacetyl)amino]-4-phenyl-5-thiocyanatothiophene-3-carboxylate has a molecular weight of 380.88 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-chloroacetyl)amino]-4-phenyl-5-thiocyanatothiophene-3-carboxylate is sourced from PubChem (CID 2384267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).