methyl 3-[2-(propylamino)propanoylamino]thiophene-2-carboxylate

C12H18N2O3S — CID 139267004

IUPACmethyl 3-[2-(propylamino)propanoylamino]thiophene-2-carboxylate
SMILESCCCNC(C)C(=O)Nc1ccsc1C(=O)OC
InChIInChI=1S/C12H18N2O3S/c1-4-6-13-8(2)11(15)14-9-5-7-18-10(9)12(16)17-3/h5,7-8,13H,4,6H2,1-3H3,(H,14,15)
InChIKeyGNMLOWVWHYVWBB-UHFFFAOYSA-N
MW270.35 g/mol
LogP1.86
Rot. Bonds6

About methyl 3-[2-(propylamino)propanoylamino]thiophene-2-carboxylate

methyl 3-[2-(propylamino)propanoylamino]thiophene-2-carboxylate (PubChem CID 139267004) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is methyl 3-[2-(propylamino)propanoylamino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-(propylamino)propanoylamino]thiophene-2-carboxylate
PubChem CID139267004
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Namemethyl 3-[2-(propylamino)propanoylamino]thiophene-2-carboxylate
SMILESCCCNC(C)C(=O)Nc1ccsc1C(=O)OC
InChIInChI=1S/C12H18N2O3S/c1-4-6-13-8(2)11(15)14-9-5-7-18-10(9)12(16)17-3/h5,7-8,13H,4,6H2,1-3H3,(H,14,15)
InChIKeyGNMLOWVWHYVWBB-UHFFFAOYSA-N
XLogP1.86
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Articaine
CID 32170
Articaine Hydrochloride
CID 32169
Thiophene-2-carboxylic acid, 3-(2-tert-butylsulfonyl-2-cyanoethenylamino)-, methyl ester
CID 2820262
Articaine, (S)-
CID 6604377
Methyl 3-[(cyclohexylcarbamoyl)amino]thiophene-2-carboxylate
CID 896453
Methyl 3-(methoxycarbothioylamino)thiophene-2-carboxylate
CID 2808356
Methyl 3-[(4-ethylpiperazine-1-carbothioyl)amino]thiophene-2-carboxylate
CID 16193786
Methyl 3-{[(4-methylpiperazin-1-yl)carbonothioyl]amino}thiophene-2-carboxylate
CID 16193936
Methyl 3-(3-phenylsulfanylpropanoylamino)thiophene-2-carboxylate
CID 25116550
Methyl 3-[(cyclopropylcarbonyl)amino]-2-thiophenecarboxylate
CID 2808367
Methyl 3-({2-[4-(4-fluorophenyl)piperazino]acetyl}amino)-2-thiophenecarboxylate
CID 1259816
Methyl 3-(2-chloroacetamido)thiophene-2-carboxylate
CID 736568

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(propylamino)propanoylamino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[2-(propylamino)propanoylamino]thiophene-2-carboxylate (CID 139267004) is methyl 3-[2-(propylamino)propanoylamino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[2-(propylamino)propanoylamino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[2-(propylamino)propanoylamino]thiophene-2-carboxylate is CCCNC(C)C(=O)Nc1ccsc1C(=O)OC.
What is the InChIKey of methyl 3-[2-(propylamino)propanoylamino]thiophene-2-carboxylate?
The InChIKey is GNMLOWVWHYVWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-4-6-13-8(2)11(15)14-9-5-7-18-10(9)12(16)17-3/h5,7-8,13H,4,6H2,1-3H3,(H,14,15).
What are the key properties of methyl 3-[2-(propylamino)propanoylamino]thiophene-2-carboxylate?
methyl 3-[2-(propylamino)propanoylamino]thiophene-2-carboxylate has a molecular weight of 270.35 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(propylamino)propanoylamino]thiophene-2-carboxylate is sourced from PubChem (CID 139267004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).