3-(2,6-dichloro-3-pyridinyl)-2-[[(E)-3-(furan-2-ylmethylsulfanyl)prop-2-enoyl]amino]propanoic acid

C16H14Cl2N2O4S — CID 166396478

IUPAC3-(2,6-dichloro-3-pyridinyl)-2-[[(E)-3-(furan-2-ylmethylsulfanyl)prop-2-enoyl]amino]propanoic acid
SMILESO=C(/C=C/SCc1ccco1)NC(Cc1ccc(Cl)nc1Cl)C(=O)O
InChIInChI=1S/C16H14Cl2N2O4S/c17-13-4-3-10(15(18)20-13)8-12(16(22)23)19-14(21)5-7-25-9-11-2-1-6-24-11/h1-7,12H,8-9H2,(H,19,21)(H,22,23)/b7-5+
InChIKeyAJJUMSUNTKALHN-FNORWQNLSA-N
MW401.27 g/mol
LogP3.54
Rot. Bonds8

About 3-(2,6-dichloro-3-pyridinyl)-2-[[(E)-3-(furan-2-ylmethylsulfanyl)prop-2-enoyl]amino]propanoic acid

3-(2,6-dichloro-3-pyridinyl)-2-[[(E)-3-(furan-2-ylmethylsulfanyl)prop-2-enoyl]amino]propanoic acid (PubChem CID 166396478) has the molecular formula C16H14Cl2N2O4S and a molecular weight of 401.27 g/mol. Its IUPAC name is 3-(2,6-dichloro-3-pyridinyl)-2-[[(E)-3-(furan-2-ylmethylsulfanyl)prop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(2,6-dichloro-3-pyridinyl)-2-[[(E)-3-(furan-2-ylmethylsulfanyl)prop-2-enoyl]amino]propanoic acid
PubChem CID166396478
Molecular FormulaC16H14Cl2N2O4S
Molecular Weight401.27 g/mol
Exact Mass400.01
IUPAC Name3-(2,6-dichloro-3-pyridinyl)-2-[[(E)-3-(furan-2-ylmethylsulfanyl)prop-2-enoyl]amino]propanoic acid
SMILESO=C(/C=C/SCc1ccco1)NC(Cc1ccc(Cl)nc1Cl)C(=O)O
InChIInChI=1S/C16H14Cl2N2O4S/c17-13-4-3-10(15(18)20-13)8-12(16(22)23)19-14(21)5-7-25-9-11-2-1-6-24-11/h1-7,12H,8-9H2,(H,19,21)(H,22,23)/b7-5+
InChIKeyAJJUMSUNTKALHN-FNORWQNLSA-N
XLogP3.54
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.27
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-(2,6-dichloro-3-pyridinyl)-2-[[(E)-3-(furan-2-ylmethylsulfanyl)prop-2-enoyl]amino]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(E)-3-(furan-2-ylmethylsulfanyl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide
CID 110001072
3-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-2-formamidopropanoic acid
CID 106994686
2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 6188146
2-(ethoxycarbonylamino)-3-(furan-2-yl)propanoic acid
CID 68697822
(2S)-3-(furan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2734631
furan-2-ylmethylsulfanylformic acid
CID 87843424
[2-(benzylamino)-2-oxoethyl] (E)-3-(furan-2-ylmethylsulfanyl)prop-2-enoate
CID 75535939
N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-phenylsulfanylprop-2-enamide
CID 3803224
(2S)-2-(furan-2-ylmethylcarbamoylamino)-3-phenylpropanoic acid
CID 938813
6-chloro-2-[4-(furan-2-yl)butan-2-ylamino]pyridine-3-carboxylic acid
CID 63379862
(E)-3-benzylsulfanyl-N-propan-2-ylprop-2-enamide
CID 14940613
(2S)-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]pentanoic acid
CID 107564277

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichloro-3-pyridinyl)-2-[[(E)-3-(furan-2-ylmethylsulfanyl)prop-2-enoyl]amino]propanoic acid?
The IUPAC name of 3-(2,6-dichloro-3-pyridinyl)-2-[[(E)-3-(furan-2-ylmethylsulfanyl)prop-2-enoyl]amino]propanoic acid (CID 166396478) is 3-(2,6-dichloro-3-pyridinyl)-2-[[(E)-3-(furan-2-ylmethylsulfanyl)prop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 3-(2,6-dichloro-3-pyridinyl)-2-[[(E)-3-(furan-2-ylmethylsulfanyl)prop-2-enoyl]amino]propanoic acid?
The canonical SMILES for 3-(2,6-dichloro-3-pyridinyl)-2-[[(E)-3-(furan-2-ylmethylsulfanyl)prop-2-enoyl]amino]propanoic acid is O=C(/C=C/SCc1ccco1)NC(Cc1ccc(Cl)nc1Cl)C(=O)O.
What is the InChIKey of 3-(2,6-dichloro-3-pyridinyl)-2-[[(E)-3-(furan-2-ylmethylsulfanyl)prop-2-enoyl]amino]propanoic acid?
The InChIKey is AJJUMSUNTKALHN-FNORWQNLSA-N. The full InChI is InChI=1S/C16H14Cl2N2O4S/c17-13-4-3-10(15(18)20-13)8-12(16(22)23)19-14(21)5-7-25-9-11-2-1-6-24-11/h1-7,12H,8-9H2,(H,19,21)(H,22,23)/b7-5+.
What are the key properties of 3-(2,6-dichloro-3-pyridinyl)-2-[[(E)-3-(furan-2-ylmethylsulfanyl)prop-2-enoyl]amino]propanoic acid?
3-(2,6-dichloro-3-pyridinyl)-2-[[(E)-3-(furan-2-ylmethylsulfanyl)prop-2-enoyl]amino]propanoic acid has a molecular weight of 401.27 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichloro-3-pyridinyl)-2-[[(E)-3-(furan-2-ylmethylsulfanyl)prop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 166396478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).