5-[[(E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enoyl]amino]thiophene-2-carboxamide

C17H15N5O2S — CID 126568637

IUPAC5-[[(E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enoyl]amino]thiophene-2-carboxamide
SMILESCn1cc(-c2ccncc2/C=C/C(=O)Nc2ccc(C(N)=O)s2)cn1
InChIInChI=1S/C17H15N5O2S/c1-22-10-12(9-20-22)13-6-7-19-8-11(13)2-4-15(23)21-16-5-3-14(25-16)17(18)24/h2-10H,1H3,(H2,18,24)(H,21,23)/b4-2+
InChIKeyLCLAUUZZGFWGIX-DUXPYHPUSA-N
MW353.41 g/mol
LogP2.29
Rot. Bonds5

About 5-[[(E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enoyl]amino]thiophene-2-carboxamide

5-[[(E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enoyl]amino]thiophene-2-carboxamide (PubChem CID 126568637) has the molecular formula C17H15N5O2S and a molecular weight of 353.41 g/mol. Its IUPAC name is 5-[[(E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enoyl]amino]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[[(E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enoyl]amino]thiophene-2-carboxamide
PubChem CID126568637
Molecular FormulaC17H15N5O2S
Molecular Weight353.41 g/mol
Exact Mass353.09
IUPAC Name5-[[(E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enoyl]amino]thiophene-2-carboxamide
SMILESCn1cc(-c2ccncc2/C=C/C(=O)Nc2ccc(C(N)=O)s2)cn1
InChIInChI=1S/C17H15N5O2S/c1-22-10-12(9-20-22)13-6-7-19-8-11(13)2-4-15(23)21-16-5-3-14(25-16)17(18)24/h2-10H,1H3,(H2,18,24)(H,21,23)/b4-2+
InChIKeyLCLAUUZZGFWGIX-DUXPYHPUSA-N
XLogP2.29
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.41
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[(E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enoyl]amino]thiophene-2-carboxamide?
The IUPAC name of 5-[[(E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enoyl]amino]thiophene-2-carboxamide (CID 126568637) is 5-[[(E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enoyl]amino]thiophene-2-carboxamide.
What is the SMILES notation for 5-[[(E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enoyl]amino]thiophene-2-carboxamide?
The canonical SMILES for 5-[[(E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enoyl]amino]thiophene-2-carboxamide is Cn1cc(-c2ccncc2/C=C/C(=O)Nc2ccc(C(N)=O)s2)cn1.
What is the InChIKey of 5-[[(E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enoyl]amino]thiophene-2-carboxamide?
The InChIKey is LCLAUUZZGFWGIX-DUXPYHPUSA-N. The full InChI is InChI=1S/C17H15N5O2S/c1-22-10-12(9-20-22)13-6-7-19-8-11(13)2-4-15(23)21-16-5-3-14(25-16)17(18)24/h2-10H,1H3,(H2,18,24)(H,21,23)/b4-2+.
What are the key properties of 5-[[(E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enoyl]amino]thiophene-2-carboxamide?
5-[[(E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enoyl]amino]thiophene-2-carboxamide has a molecular weight of 353.41 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enoyl]amino]thiophene-2-carboxamide is sourced from PubChem (CID 126568637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).