(Z)-2-benzamido-3-[5-[2-(hydroxymethyl)phenyl]thiophen-2-yl]prop-2-enoic acid

C21H17NO4S — CID 6480692

IUPAC(Z)-2-benzamido-3-[5-[2-(hydroxymethyl)phenyl]thiophen-2-yl]prop-2-enoic acid
SMILESO=C(O)/C(=C/c1ccc(-c2ccccc2CO)s1)NC(=O)c1ccccc1
InChIInChI=1S/C21H17NO4S/c23-13-15-8-4-5-9-17(15)19-11-10-16(27-19)12-18(21(25)26)22-20(24)14-6-2-1-3-7-14/h1-12,23H,13H2,(H,22,24)(H,25,26)/b18-12-
InChIKeyFYBUDTFLOXLGDY-PDGQHHTCSA-N
MW379.44 g/mol
LogP3.76
Rot. Bonds6

About (Z)-2-benzamido-3-[5-[2-(hydroxymethyl)phenyl]thiophen-2-yl]prop-2-enoic acid

(Z)-2-benzamido-3-[5-[2-(hydroxymethyl)phenyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 6480692) has the molecular formula C21H17NO4S and a molecular weight of 379.44 g/mol. Its IUPAC name is (Z)-2-benzamido-3-[5-[2-(hydroxymethyl)phenyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-benzamido-3-[5-[2-(hydroxymethyl)phenyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID6480692
Molecular FormulaC21H17NO4S
Molecular Weight379.44 g/mol
Exact Mass379.09
IUPAC Name(Z)-2-benzamido-3-[5-[2-(hydroxymethyl)phenyl]thiophen-2-yl]prop-2-enoic acid
SMILESO=C(O)/C(=C/c1ccc(-c2ccccc2CO)s1)NC(=O)c1ccccc1
InChIInChI=1S/C21H17NO4S/c23-13-15-8-4-5-9-17(15)19-11-10-16(27-19)12-18(21(25)26)22-20(24)14-6-2-1-3-7-14/h1-12,23H,13H2,(H,22,24)(H,25,26)/b18-12-
InChIKeyFYBUDTFLOXLGDY-PDGQHHTCSA-N
XLogP3.76
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 (Z)-2-benzamido-3-[5-[2-(hydroxymethyl)phenyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (Z)-2-benzamido-3-[5-[2-(hydroxymethyl)phenyl]thiophen-2-yl]prop-2-enoic acid (CID 6480692) is (Z)-2-benzamido-3-[5-[2-(hydroxymethyl)phenyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (Z)-2-benzamido-3-[5-[2-(hydroxymethyl)phenyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (Z)-2-benzamido-3-[5-[2-(hydroxymethyl)phenyl]thiophen-2-yl]prop-2-enoic acid is O=C(O)/C(=C/c1ccc(-c2ccccc2CO)s1)NC(=O)c1ccccc1.
What is the InChIKey of (Z)-2-benzamido-3-[5-[2-(hydroxymethyl)phenyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is FYBUDTFLOXLGDY-PDGQHHTCSA-N. The full InChI is InChI=1S/C21H17NO4S/c23-13-15-8-4-5-9-17(15)19-11-10-16(27-19)12-18(21(25)26)22-20(24)14-6-2-1-3-7-14/h1-12,23H,13H2,(H,22,24)(H,25,26)/b18-12-.
What are the key properties of (Z)-2-benzamido-3-[5-[2-(hydroxymethyl)phenyl]thiophen-2-yl]prop-2-enoic acid?
(Z)-2-benzamido-3-[5-[2-(hydroxymethyl)phenyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 379.44 g/mol, XLogP of 3.76, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-benzamido-3-[5-[2-(hydroxymethyl)phenyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 6480692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).