(E)-N-hydroxy-3-[1-[1-[5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]thiophen-2-yl]prop-2-enylsulfonyl]pyrrol-3-yl]prop-2-enamide

C24H27N5O4S2 — CID 174554884

IUPAC(E)-N-hydroxy-3-[1-[1-[5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]thiophen-2-yl]prop-2-enylsulfonyl]pyrrol-3-yl]prop-2-enamide
SMILESC=CC(c1ccc(-c2ccnc(N3CCN(C)CC3)c2)s1)S(=O)(=O)n1ccc(/C=C/C(=O)NO)c1
InChIInChI=1S/C24H27N5O4S2/c1-3-22(35(32,33)29-11-9-18(17-29)4-7-24(30)26-31)21-6-5-20(34-21)19-8-10-25-23(16-19)28-14-12-27(2)13-15-28/h3-11,16-17,22,31H,1,12-15H2,2H3,(H,26,30)/b7-4+
InChIKeyJJTRGOKTKBJDAX-QPJJXVBHSA-N
MW513.65 g/mol
LogP2.99
Rot. Bonds8

About (E)-N-hydroxy-3-[1-[1-[5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]thiophen-2-yl]prop-2-enylsulfonyl]pyrrol-3-yl]prop-2-enamide

(E)-N-hydroxy-3-[1-[1-[5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]thiophen-2-yl]prop-2-enylsulfonyl]pyrrol-3-yl]prop-2-enamide (PubChem CID 174554884) has the molecular formula C24H27N5O4S2 and a molecular weight of 513.65 g/mol. Its IUPAC name is (E)-N-hydroxy-3-[1-[1-[5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]thiophen-2-yl]prop-2-enylsulfonyl]pyrrol-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-hydroxy-3-[1-[1-[5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]thiophen-2-yl]prop-2-enylsulfonyl]pyrrol-3-yl]prop-2-enamide
PubChem CID174554884
Molecular FormulaC24H27N5O4S2
Molecular Weight513.65 g/mol
Exact Mass513.15
IUPAC Name(E)-N-hydroxy-3-[1-[1-[5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]thiophen-2-yl]prop-2-enylsulfonyl]pyrrol-3-yl]prop-2-enamide
SMILESC=CC(c1ccc(-c2ccnc(N3CCN(C)CC3)c2)s1)S(=O)(=O)n1ccc(/C=C/C(=O)NO)c1
InChIInChI=1S/C24H27N5O4S2/c1-3-22(35(32,33)29-11-9-18(17-29)4-7-24(30)26-31)21-6-5-20(34-21)19-8-10-25-23(16-19)28-14-12-27(2)13-15-28/h3-11,16-17,22,31H,1,12-15H2,2H3,(H,26,30)/b7-4+
InChIKeyJJTRGOKTKBJDAX-QPJJXVBHSA-N
XLogP2.99
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.65
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-hydroxy-3-[1-[1-[5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]thiophen-2-yl]prop-2-enylsulfonyl]pyrrol-3-yl]prop-2-enamide?
The IUPAC name of (E)-N-hydroxy-3-[1-[1-[5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]thiophen-2-yl]prop-2-enylsulfonyl]pyrrol-3-yl]prop-2-enamide (CID 174554884) is (E)-N-hydroxy-3-[1-[1-[5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]thiophen-2-yl]prop-2-enylsulfonyl]pyrrol-3-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-hydroxy-3-[1-[1-[5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]thiophen-2-yl]prop-2-enylsulfonyl]pyrrol-3-yl]prop-2-enamide?
The canonical SMILES for (E)-N-hydroxy-3-[1-[1-[5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]thiophen-2-yl]prop-2-enylsulfonyl]pyrrol-3-yl]prop-2-enamide is C=CC(c1ccc(-c2ccnc(N3CCN(C)CC3)c2)s1)S(=O)(=O)n1ccc(/C=C/C(=O)NO)c1.
What is the InChIKey of (E)-N-hydroxy-3-[1-[1-[5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]thiophen-2-yl]prop-2-enylsulfonyl]pyrrol-3-yl]prop-2-enamide?
The InChIKey is JJTRGOKTKBJDAX-QPJJXVBHSA-N. The full InChI is InChI=1S/C24H27N5O4S2/c1-3-22(35(32,33)29-11-9-18(17-29)4-7-24(30)26-31)21-6-5-20(34-21)19-8-10-25-23(16-19)28-14-12-27(2)13-15-28/h3-11,16-17,22,31H,1,12-15H2,2H3,(H,26,30)/b7-4+.
What are the key properties of (E)-N-hydroxy-3-[1-[1-[5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]thiophen-2-yl]prop-2-enylsulfonyl]pyrrol-3-yl]prop-2-enamide?
(E)-N-hydroxy-3-[1-[1-[5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]thiophen-2-yl]prop-2-enylsulfonyl]pyrrol-3-yl]prop-2-enamide has a molecular weight of 513.65 g/mol, XLogP of 2.99, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-hydroxy-3-[1-[1-[5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]thiophen-2-yl]prop-2-enylsulfonyl]pyrrol-3-yl]prop-2-enamide is sourced from PubChem (CID 174554884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).