N-hydroxy-4-[[[3-(4-methylthiophen-2-yl)-2-thiophen-3-ylprop-2-enoyl]amino]methyl]benzamide

C20H18N2O3S2 — CID 173087571

IUPACN-hydroxy-4-[[[3-(4-methylthiophen-2-yl)-2-thiophen-3-ylprop-2-enoyl]amino]methyl]benzamide
SMILESCc1csc(C=C(C(=O)NCc2ccc(C(=O)NO)cc2)c2ccsc2)c1
InChIInChI=1S/C20H18N2O3S2/c1-13-8-17(27-11-13)9-18(16-6-7-26-12-16)20(24)21-10-14-2-4-15(5-3-14)19(23)22-25/h2-9,11-12,25H,10H2,1H3,(H,21,24)(H,22,23)
InChIKeyKTPUIDCPAASXRV-UHFFFAOYSA-N
MW398.51 g/mol
LogP4.09
Rot. Bonds6

About N-hydroxy-4-[[[3-(4-methylthiophen-2-yl)-2-thiophen-3-ylprop-2-enoyl]amino]methyl]benzamide

N-hydroxy-4-[[[3-(4-methylthiophen-2-yl)-2-thiophen-3-ylprop-2-enoyl]amino]methyl]benzamide (PubChem CID 173087571) has the molecular formula C20H18N2O3S2 and a molecular weight of 398.51 g/mol. Its IUPAC name is N-hydroxy-4-[[[3-(4-methylthiophen-2-yl)-2-thiophen-3-ylprop-2-enoyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-hydroxy-4-[[[3-(4-methylthiophen-2-yl)-2-thiophen-3-ylprop-2-enoyl]amino]methyl]benzamide
PubChem CID173087571
Molecular FormulaC20H18N2O3S2
Molecular Weight398.51 g/mol
Exact Mass398.08
IUPAC NameN-hydroxy-4-[[[3-(4-methylthiophen-2-yl)-2-thiophen-3-ylprop-2-enoyl]amino]methyl]benzamide
SMILESCc1csc(C=C(C(=O)NCc2ccc(C(=O)NO)cc2)c2ccsc2)c1
InChIInChI=1S/C20H18N2O3S2/c1-13-8-17(27-11-13)9-18(16-6-7-26-12-16)20(24)21-10-14-2-4-15(5-3-14)19(23)22-25/h2-9,11-12,25H,10H2,1H3,(H,21,24)(H,22,23)
InChIKeyKTPUIDCPAASXRV-UHFFFAOYSA-N
XLogP4.09
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', '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 N-hydroxy-4-[[[3-(4-methylthiophen-2-yl)-2-thiophen-3-ylprop-2-enoyl]amino]methyl]benzamide?
The IUPAC name of N-hydroxy-4-[[[3-(4-methylthiophen-2-yl)-2-thiophen-3-ylprop-2-enoyl]amino]methyl]benzamide (CID 173087571) is N-hydroxy-4-[[[3-(4-methylthiophen-2-yl)-2-thiophen-3-ylprop-2-enoyl]amino]methyl]benzamide.
What is the SMILES notation for N-hydroxy-4-[[[3-(4-methylthiophen-2-yl)-2-thiophen-3-ylprop-2-enoyl]amino]methyl]benzamide?
The canonical SMILES for N-hydroxy-4-[[[3-(4-methylthiophen-2-yl)-2-thiophen-3-ylprop-2-enoyl]amino]methyl]benzamide is Cc1csc(C=C(C(=O)NCc2ccc(C(=O)NO)cc2)c2ccsc2)c1.
What is the InChIKey of N-hydroxy-4-[[[3-(4-methylthiophen-2-yl)-2-thiophen-3-ylprop-2-enoyl]amino]methyl]benzamide?
The InChIKey is KTPUIDCPAASXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3S2/c1-13-8-17(27-11-13)9-18(16-6-7-26-12-16)20(24)21-10-14-2-4-15(5-3-14)19(23)22-25/h2-9,11-12,25H,10H2,1H3,(H,21,24)(H,22,23).
What are the key properties of N-hydroxy-4-[[[3-(4-methylthiophen-2-yl)-2-thiophen-3-ylprop-2-enoyl]amino]methyl]benzamide?
N-hydroxy-4-[[[3-(4-methylthiophen-2-yl)-2-thiophen-3-ylprop-2-enoyl]amino]methyl]benzamide has a molecular weight of 398.51 g/mol, XLogP of 4.09, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[[[3-(4-methylthiophen-2-yl)-2-thiophen-3-ylprop-2-enoyl]amino]methyl]benzamide is sourced from PubChem (CID 173087571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).