methyl 2-[(2-cyanoacetyl)amino]-5-propylthiophene-3-carboxylate

C12H14N2O3S — CID 4107402

IUPACmethyl 2-[(2-cyanoacetyl)amino]-5-propylthiophene-3-carboxylate
SMILESCCCc1cc(C(=O)OC)c(NC(=O)CC#N)s1
InChIInChI=1S/C12H14N2O3S/c1-3-4-8-7-9(12(16)17-2)11(18-8)14-10(15)5-6-13/h7H,3-5H2,1-2H3,(H,14,15)
InChIKeyIBYVSQHFHWKMHP-UHFFFAOYSA-N
MW266.32 g/mol
LogP2.34
Rot. Bonds5

About methyl 2-[(2-cyanoacetyl)amino]-5-propylthiophene-3-carboxylate

methyl 2-[(2-cyanoacetyl)amino]-5-propylthiophene-3-carboxylate (PubChem CID 4107402) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is methyl 2-[(2-cyanoacetyl)amino]-5-propylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2-cyanoacetyl)amino]-5-propylthiophene-3-carboxylate
PubChem CID4107402
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Namemethyl 2-[(2-cyanoacetyl)amino]-5-propylthiophene-3-carboxylate
SMILESCCCc1cc(C(=O)OC)c(NC(=O)CC#N)s1
InChIInChI=1S/C12H14N2O3S/c1-3-4-8-7-9(12(16)17-2)11(18-8)14-10(15)5-6-13/h7H,3-5H2,1-2H3,(H,14,15)
InChIKeyIBYVSQHFHWKMHP-UHFFFAOYSA-N
XLogP2.34
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[[2-(3,4-dichlorophenyl)acetyl]amino]-5-propylthiophene-3-carboxylate
CID 994837
methyl 2-[[2-(2,6-dichlorophenyl)acetyl]amino]-5-propylthiophene-3-carboxylate
CID 994801
methyl 2-[[2-(2-nitrophenyl)acetyl]amino]-5-propylthiophene-3-carboxylate
CID 1229748
(1S,2S,3R,4S)-3-[(3-methoxycarbonyl-5-propylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98129183
methyl 2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-5-propylthiophene-3-carboxylate
CID 4100084
(1S,2S,3S,4R)-3-[(3-methoxycarbonyl-5-propylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 11906893
ethyl 2-(2-methylpropanoylamino)-5-propylthiophene-3-carboxylate
CID 46095194
ethyl 2-(2,2-dimethylpropanoylamino)-5-propylthiophene-3-carboxylate
CID 46095200
methyl 5-ethyl-2-[(2-morpholin-4-ylacetyl)amino]thiophene-3-carboxylate
CID 6468961
2-(carbamoylamino)-5-propylthiophene-3-carboxamide
CID 91098871
2-acetamido-5-propylthiophene-3-carboxamide
CID 1246587
methyl 3-[(2-cyanoacetyl)amino]thiophene-2-carboxylate
CID 5178717

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-cyanoacetyl)amino]-5-propylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[(2-cyanoacetyl)amino]-5-propylthiophene-3-carboxylate (CID 4107402) is methyl 2-[(2-cyanoacetyl)amino]-5-propylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(2-cyanoacetyl)amino]-5-propylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(2-cyanoacetyl)amino]-5-propylthiophene-3-carboxylate is CCCc1cc(C(=O)OC)c(NC(=O)CC#N)s1.
What is the InChIKey of methyl 2-[(2-cyanoacetyl)amino]-5-propylthiophene-3-carboxylate?
The InChIKey is IBYVSQHFHWKMHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S/c1-3-4-8-7-9(12(16)17-2)11(18-8)14-10(15)5-6-13/h7H,3-5H2,1-2H3,(H,14,15).
What are the key properties of methyl 2-[(2-cyanoacetyl)amino]-5-propylthiophene-3-carboxylate?
methyl 2-[(2-cyanoacetyl)amino]-5-propylthiophene-3-carboxylate has a molecular weight of 266.32 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-cyanoacetyl)amino]-5-propylthiophene-3-carboxylate is sourced from PubChem (CID 4107402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).