methyl 5-[5-(3-phenylpropanoylamino)-2-pyridinyl]thiophene-2-carboxylate

C20H18N2O3S — CID 58657191

IUPACmethyl 5-[5-(3-phenylpropanoylamino)-2-pyridinyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(-c2ccc(NC(=O)CCc3ccccc3)cn2)s1
InChIInChI=1S/C20H18N2O3S/c1-25-20(24)18-11-10-17(26-18)16-9-8-15(13-21-16)22-19(23)12-7-14-5-3-2-4-6-14/h2-6,8-11,13H,7,12H2,1H3,(H,22,23)
InChIKeyGXAFQDHBEOODGN-UHFFFAOYSA-N
MW366.44 g/mol
LogP4.17
Rot. Bonds6

About methyl 5-[5-(3-phenylpropanoylamino)-2-pyridinyl]thiophene-2-carboxylate

methyl 5-[5-(3-phenylpropanoylamino)-2-pyridinyl]thiophene-2-carboxylate (PubChem CID 58657191) has the molecular formula C20H18N2O3S and a molecular weight of 366.44 g/mol. Its IUPAC name is methyl 5-[5-(3-phenylpropanoylamino)-2-pyridinyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[5-(3-phenylpropanoylamino)-2-pyridinyl]thiophene-2-carboxylate
PubChem CID58657191
Molecular FormulaC20H18N2O3S
Molecular Weight366.44 g/mol
Exact Mass366.10
IUPAC Namemethyl 5-[5-(3-phenylpropanoylamino)-2-pyridinyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(-c2ccc(NC(=O)CCc3ccccc3)cn2)s1
InChIInChI=1S/C20H18N2O3S/c1-25-20(24)18-11-10-17(26-18)16-9-8-15(13-21-16)22-19(23)12-7-14-5-3-2-4-6-14/h2-6,8-11,13H,7,12H2,1H3,(H,22,23)
InChIKeyGXAFQDHBEOODGN-UHFFFAOYSA-N
XLogP4.17
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[5-(3-phenylpropanoylamino)-2-pyridinyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[5-(3-phenylpropanoylamino)-2-pyridinyl]thiophene-2-carboxylate (CID 58657191) is methyl 5-[5-(3-phenylpropanoylamino)-2-pyridinyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[5-(3-phenylpropanoylamino)-2-pyridinyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[5-(3-phenylpropanoylamino)-2-pyridinyl]thiophene-2-carboxylate is COC(=O)c1ccc(-c2ccc(NC(=O)CCc3ccccc3)cn2)s1.
What is the InChIKey of methyl 5-[5-(3-phenylpropanoylamino)-2-pyridinyl]thiophene-2-carboxylate?
The InChIKey is GXAFQDHBEOODGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3S/c1-25-20(24)18-11-10-17(26-18)16-9-8-15(13-21-16)22-19(23)12-7-14-5-3-2-4-6-14/h2-6,8-11,13H,7,12H2,1H3,(H,22,23).
What are the key properties of methyl 5-[5-(3-phenylpropanoylamino)-2-pyridinyl]thiophene-2-carboxylate?
methyl 5-[5-(3-phenylpropanoylamino)-2-pyridinyl]thiophene-2-carboxylate has a molecular weight of 366.44 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[5-(3-phenylpropanoylamino)-2-pyridinyl]thiophene-2-carboxylate is sourced from PubChem (CID 58657191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).