3-[5-[(4-aminophenyl)methyl]thiophen-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one

C15H13N5O2S — CID 69138940

IUPAC3-[5-[(4-aminophenyl)methyl]thiophen-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
SMILESNc1ccc(Cc2cc(C(O)=CC(=O)c3nn[nH]n3)cs2)cc1
InChIInChI=1S/C15H13N5O2S/c16-11-3-1-9(2-4-11)5-12-6-10(8-23-12)13(21)7-14(22)15-17-19-20-18-15/h1-4,6-8,21H,5,16H2,(H,17,18,19,20)
InChIKeyXHVNGCDFUSREQH-UHFFFAOYSA-N
MW327.37 g/mol
LogP2.22
Rot. Bonds5

About 3-[5-[(4-aminophenyl)methyl]thiophen-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one

3-[5-[(4-aminophenyl)methyl]thiophen-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one (PubChem CID 69138940) has the molecular formula C15H13N5O2S and a molecular weight of 327.37 g/mol. Its IUPAC name is 3-[5-[(4-aminophenyl)methyl]thiophen-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-[5-[(4-aminophenyl)methyl]thiophen-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
PubChem CID69138940
Molecular FormulaC15H13N5O2S
Molecular Weight327.37 g/mol
Exact Mass327.08
IUPAC Name3-[5-[(4-aminophenyl)methyl]thiophen-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
SMILESNc1ccc(Cc2cc(C(O)=CC(=O)c3nn[nH]n3)cs2)cc1
InChIInChI=1S/C15H13N5O2S/c16-11-3-1-9(2-4-11)5-12-6-10(8-23-12)13(21)7-14(22)15-17-19-20-18-15/h1-4,6-8,21H,5,16H2,(H,17,18,19,20)
InChIKeyXHVNGCDFUSREQH-UHFFFAOYSA-N
XLogP2.22
TPSA117.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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-[5-[(4-aminophenyl)methyl]thiophen-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one?
The IUPAC name of 3-[5-[(4-aminophenyl)methyl]thiophen-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one (CID 69138940) is 3-[5-[(4-aminophenyl)methyl]thiophen-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one.
What is the SMILES notation for 3-[5-[(4-aminophenyl)methyl]thiophen-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one?
The canonical SMILES for 3-[5-[(4-aminophenyl)methyl]thiophen-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one is Nc1ccc(Cc2cc(C(O)=CC(=O)c3nn[nH]n3)cs2)cc1.
What is the InChIKey of 3-[5-[(4-aminophenyl)methyl]thiophen-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one?
The InChIKey is XHVNGCDFUSREQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O2S/c16-11-3-1-9(2-4-11)5-12-6-10(8-23-12)13(21)7-14(22)15-17-19-20-18-15/h1-4,6-8,21H,5,16H2,(H,17,18,19,20).
What are the key properties of 3-[5-[(4-aminophenyl)methyl]thiophen-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one?
3-[5-[(4-aminophenyl)methyl]thiophen-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one has a molecular weight of 327.37 g/mol, XLogP of 2.22, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4-aminophenyl)methyl]thiophen-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 69138940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).