2-[5-[(Z)-N-[(4-chlorophenyl)methoxy]-C-methylcarbonimidoyl]thiophen-2-yl]acetonitrile

C15H13ClN2OS — CID 6346538

IUPAC2-[5-[(Z)-N-[(4-chlorophenyl)methoxy]-C-methylcarbonimidoyl]thiophen-2-yl]acetonitrile
SMILESC/C(=N/OCc1ccc(Cl)cc1)c1ccc(CC#N)s1
InChIInChI=1S/C15H13ClN2OS/c1-11(15-7-6-14(20-15)8-9-17)18-19-10-12-2-4-13(16)5-3-12/h2-7H,8,10H2,1H3/b18-11-
InChIKeyWYRQLDLSSRSTGL-WQRHYEAKSA-N
MW304.80 g/mol
LogP4.41
Rot. Bonds5

About 2-[5-[(Z)-N-[(4-chlorophenyl)methoxy]-C-methylcarbonimidoyl]thiophen-2-yl]acetonitrile

2-[5-[(Z)-N-[(4-chlorophenyl)methoxy]-C-methylcarbonimidoyl]thiophen-2-yl]acetonitrile (PubChem CID 6346538) has the molecular formula C15H13ClN2OS and a molecular weight of 304.80 g/mol. Its IUPAC name is 2-[5-[(Z)-N-[(4-chlorophenyl)methoxy]-C-methylcarbonimidoyl]thiophen-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-[(Z)-N-[(4-chlorophenyl)methoxy]-C-methylcarbonimidoyl]thiophen-2-yl]acetonitrile
PubChem CID6346538
Molecular FormulaC15H13ClN2OS
Molecular Weight304.80 g/mol
Exact Mass304.04
IUPAC Name2-[5-[(Z)-N-[(4-chlorophenyl)methoxy]-C-methylcarbonimidoyl]thiophen-2-yl]acetonitrile
SMILESC/C(=N/OCc1ccc(Cl)cc1)c1ccc(CC#N)s1
InChIInChI=1S/C15H13ClN2OS/c1-11(15-7-6-14(20-15)8-9-17)18-19-10-12-2-4-13(16)5-3-12/h2-7H,8,10H2,1H3/b18-11-
InChIKeyWYRQLDLSSRSTGL-WQRHYEAKSA-N
XLogP4.41
TPSA45.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.80
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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 2-[5-[(Z)-N-[(4-chlorophenyl)methoxy]-C-methylcarbonimidoyl]thiophen-2-yl]acetonitrile?
The IUPAC name of 2-[5-[(Z)-N-[(4-chlorophenyl)methoxy]-C-methylcarbonimidoyl]thiophen-2-yl]acetonitrile (CID 6346538) is 2-[5-[(Z)-N-[(4-chlorophenyl)methoxy]-C-methylcarbonimidoyl]thiophen-2-yl]acetonitrile.
What is the SMILES notation for 2-[5-[(Z)-N-[(4-chlorophenyl)methoxy]-C-methylcarbonimidoyl]thiophen-2-yl]acetonitrile?
The canonical SMILES for 2-[5-[(Z)-N-[(4-chlorophenyl)methoxy]-C-methylcarbonimidoyl]thiophen-2-yl]acetonitrile is C/C(=N/OCc1ccc(Cl)cc1)c1ccc(CC#N)s1.
What is the InChIKey of 2-[5-[(Z)-N-[(4-chlorophenyl)methoxy]-C-methylcarbonimidoyl]thiophen-2-yl]acetonitrile?
The InChIKey is WYRQLDLSSRSTGL-WQRHYEAKSA-N. The full InChI is InChI=1S/C15H13ClN2OS/c1-11(15-7-6-14(20-15)8-9-17)18-19-10-12-2-4-13(16)5-3-12/h2-7H,8,10H2,1H3/b18-11-.
What are the key properties of 2-[5-[(Z)-N-[(4-chlorophenyl)methoxy]-C-methylcarbonimidoyl]thiophen-2-yl]acetonitrile?
2-[5-[(Z)-N-[(4-chlorophenyl)methoxy]-C-methylcarbonimidoyl]thiophen-2-yl]acetonitrile has a molecular weight of 304.80 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(Z)-N-[(4-chlorophenyl)methoxy]-C-methylcarbonimidoyl]thiophen-2-yl]acetonitrile is sourced from PubChem (CID 6346538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).