methyl 3-[[2-(2-pyridin-4-ylethylsulfanyl)acetyl]amino]thiophene-2-carboxylate

C15H16N2O3S2 — CID 3690438

IUPACmethyl 3-[[2-(2-pyridin-4-ylethylsulfanyl)acetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CSCCc1ccncc1
InChIInChI=1S/C15H16N2O3S2/c1-20-15(19)14-12(5-9-22-14)17-13(18)10-21-8-4-11-2-6-16-7-3-11/h2-3,5-7,9H,4,8,10H2,1H3,(H,17,18)
InChIKeyGSMNMDKIHMXLEC-UHFFFAOYSA-N
MW336.44 g/mol
LogP2.84
Rot. Bonds7

About methyl 3-[[2-(2-pyridin-4-ylethylsulfanyl)acetyl]amino]thiophene-2-carboxylate

methyl 3-[[2-(2-pyridin-4-ylethylsulfanyl)acetyl]amino]thiophene-2-carboxylate (PubChem CID 3690438) has the molecular formula C15H16N2O3S2 and a molecular weight of 336.44 g/mol. Its IUPAC name is methyl 3-[[2-(2-pyridin-4-ylethylsulfanyl)acetyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-(2-pyridin-4-ylethylsulfanyl)acetyl]amino]thiophene-2-carboxylate
PubChem CID3690438
Molecular FormulaC15H16N2O3S2
Molecular Weight336.44 g/mol
Exact Mass336.06
IUPAC Namemethyl 3-[[2-(2-pyridin-4-ylethylsulfanyl)acetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CSCCc1ccncc1
InChIInChI=1S/C15H16N2O3S2/c1-20-15(19)14-12(5-9-22-14)17-13(18)10-21-8-4-11-2-6-16-7-3-11/h2-3,5-7,9H,4,8,10H2,1H3,(H,17,18)
InChIKeyGSMNMDKIHMXLEC-UHFFFAOYSA-N
XLogP2.84
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(2-pyridin-4-ylethylsulfanyl)acetyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[2-(2-pyridin-4-ylethylsulfanyl)acetyl]amino]thiophene-2-carboxylate (CID 3690438) is methyl 3-[[2-(2-pyridin-4-ylethylsulfanyl)acetyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-(2-pyridin-4-ylethylsulfanyl)acetyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[2-(2-pyridin-4-ylethylsulfanyl)acetyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)CSCCc1ccncc1.
What is the InChIKey of methyl 3-[[2-(2-pyridin-4-ylethylsulfanyl)acetyl]amino]thiophene-2-carboxylate?
The InChIKey is GSMNMDKIHMXLEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S2/c1-20-15(19)14-12(5-9-22-14)17-13(18)10-21-8-4-11-2-6-16-7-3-11/h2-3,5-7,9H,4,8,10H2,1H3,(H,17,18).
What are the key properties of methyl 3-[[2-(2-pyridin-4-ylethylsulfanyl)acetyl]amino]thiophene-2-carboxylate?
methyl 3-[[2-(2-pyridin-4-ylethylsulfanyl)acetyl]amino]thiophene-2-carboxylate has a molecular weight of 336.44 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(2-pyridin-4-ylethylsulfanyl)acetyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 3690438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).