3-(aminomethyl)-4-hydroxy-4-[3-[(4-methylphenyl)methyl]thiophen-2-yl]-2-oxobut-3-enal

C17H17NO3S — CID 163831067

IUPAC3-(aminomethyl)-4-hydroxy-4-[3-[(4-methylphenyl)methyl]thiophen-2-yl]-2-oxobut-3-enal
SMILESCc1ccc(Cc2ccsc2C(O)=C(CN)C(=O)C=O)cc1
InChIInChI=1S/C17H17NO3S/c1-11-2-4-12(5-3-11)8-13-6-7-22-17(13)16(21)14(9-18)15(20)10-19/h2-7,10,21H,8-9,18H2,1H3
InChIKeyMCRPZQAZMQLOFT-UHFFFAOYSA-N
MW315.39 g/mol
LogP2.64
Rot. Bonds6

About 3-(aminomethyl)-4-hydroxy-4-[3-[(4-methylphenyl)methyl]thiophen-2-yl]-2-oxobut-3-enal

3-(aminomethyl)-4-hydroxy-4-[3-[(4-methylphenyl)methyl]thiophen-2-yl]-2-oxobut-3-enal (PubChem CID 163831067) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is 3-(aminomethyl)-4-hydroxy-4-[3-[(4-methylphenyl)methyl]thiophen-2-yl]-2-oxobut-3-enal.

Molecular Properties

Compound Name3-(aminomethyl)-4-hydroxy-4-[3-[(4-methylphenyl)methyl]thiophen-2-yl]-2-oxobut-3-enal
PubChem CID163831067
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC Name3-(aminomethyl)-4-hydroxy-4-[3-[(4-methylphenyl)methyl]thiophen-2-yl]-2-oxobut-3-enal
SMILESCc1ccc(Cc2ccsc2C(O)=C(CN)C(=O)C=O)cc1
InChIInChI=1S/C17H17NO3S/c1-11-2-4-12(5-3-11)8-13-6-7-22-17(13)16(21)14(9-18)15(20)10-19/h2-7,10,21H,8-9,18H2,1H3
InChIKeyMCRPZQAZMQLOFT-UHFFFAOYSA-N
XLogP2.64
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-hydroxy-4-[3-[(4-methylphenyl)methyl]thiophen-2-yl]-2-oxobut-3-enal?
The IUPAC name of 3-(aminomethyl)-4-hydroxy-4-[3-[(4-methylphenyl)methyl]thiophen-2-yl]-2-oxobut-3-enal (CID 163831067) is 3-(aminomethyl)-4-hydroxy-4-[3-[(4-methylphenyl)methyl]thiophen-2-yl]-2-oxobut-3-enal.
What is the SMILES notation for 3-(aminomethyl)-4-hydroxy-4-[3-[(4-methylphenyl)methyl]thiophen-2-yl]-2-oxobut-3-enal?
The canonical SMILES for 3-(aminomethyl)-4-hydroxy-4-[3-[(4-methylphenyl)methyl]thiophen-2-yl]-2-oxobut-3-enal is Cc1ccc(Cc2ccsc2C(O)=C(CN)C(=O)C=O)cc1.
What is the InChIKey of 3-(aminomethyl)-4-hydroxy-4-[3-[(4-methylphenyl)methyl]thiophen-2-yl]-2-oxobut-3-enal?
The InChIKey is MCRPZQAZMQLOFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3S/c1-11-2-4-12(5-3-11)8-13-6-7-22-17(13)16(21)14(9-18)15(20)10-19/h2-7,10,21H,8-9,18H2,1H3.
What are the key properties of 3-(aminomethyl)-4-hydroxy-4-[3-[(4-methylphenyl)methyl]thiophen-2-yl]-2-oxobut-3-enal?
3-(aminomethyl)-4-hydroxy-4-[3-[(4-methylphenyl)methyl]thiophen-2-yl]-2-oxobut-3-enal has a molecular weight of 315.39 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-hydroxy-4-[3-[(4-methylphenyl)methyl]thiophen-2-yl]-2-oxobut-3-enal is sourced from PubChem (CID 163831067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).