4-[4-amino-5-[(2-methylindazol-5-yl)iminomethyl]thiophen-2-yl]borinane-1-carbonitrile

C19H20BN5S — CID 162432900

IUPAC4-[4-amino-5-[(2-methylindazol-5-yl)iminomethyl]thiophen-2-yl]borinane-1-carbonitrile
SMILESCn1cc2cc(/N=C/c3sc(C4CCB(C#N)CC4)cc3N)ccc2n1
InChIInChI=1S/C19H20BN5S/c1-25-11-14-8-15(2-3-17(14)24-25)23-10-19-16(22)9-18(26-19)13-4-6-20(12-21)7-5-13/h2-3,8-11,13H,4-7,22H2,1H3/b23-10+
InChIKeyOVFPHLSPJCZCHK-AUEPDCJTSA-N
MW361.28 g/mol
LogP4.40
Rot. Bonds3

About 4-[4-amino-5-[(2-methylindazol-5-yl)iminomethyl]thiophen-2-yl]borinane-1-carbonitrile

4-[4-amino-5-[(2-methylindazol-5-yl)iminomethyl]thiophen-2-yl]borinane-1-carbonitrile (PubChem CID 162432900) has the molecular formula C19H20BN5S and a molecular weight of 361.28 g/mol. Its IUPAC name is 4-[4-amino-5-[(2-methylindazol-5-yl)iminomethyl]thiophen-2-yl]borinane-1-carbonitrile.

Molecular Properties

Compound Name4-[4-amino-5-[(2-methylindazol-5-yl)iminomethyl]thiophen-2-yl]borinane-1-carbonitrile
PubChem CID162432900
Molecular FormulaC19H20BN5S
Molecular Weight361.28 g/mol
Exact Mass361.15
IUPAC Name4-[4-amino-5-[(2-methylindazol-5-yl)iminomethyl]thiophen-2-yl]borinane-1-carbonitrile
SMILESCn1cc2cc(/N=C/c3sc(C4CCB(C#N)CC4)cc3N)ccc2n1
InChIInChI=1S/C19H20BN5S/c1-25-11-14-8-15(2-3-17(14)24-25)23-10-19-16(22)9-18(26-19)13-4-6-20(12-21)7-5-13/h2-3,8-11,13H,4-7,22H2,1H3/b23-10+
InChIKeyOVFPHLSPJCZCHK-AUEPDCJTSA-N
XLogP4.40
TPSA79.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.28
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-5-[(2-methylindazol-5-yl)iminomethyl]thiophen-2-yl]borinane-1-carbonitrile?
The IUPAC name of 4-[4-amino-5-[(2-methylindazol-5-yl)iminomethyl]thiophen-2-yl]borinane-1-carbonitrile (CID 162432900) is 4-[4-amino-5-[(2-methylindazol-5-yl)iminomethyl]thiophen-2-yl]borinane-1-carbonitrile.
What is the SMILES notation for 4-[4-amino-5-[(2-methylindazol-5-yl)iminomethyl]thiophen-2-yl]borinane-1-carbonitrile?
The canonical SMILES for 4-[4-amino-5-[(2-methylindazol-5-yl)iminomethyl]thiophen-2-yl]borinane-1-carbonitrile is Cn1cc2cc(/N=C/c3sc(C4CCB(C#N)CC4)cc3N)ccc2n1.
What is the InChIKey of 4-[4-amino-5-[(2-methylindazol-5-yl)iminomethyl]thiophen-2-yl]borinane-1-carbonitrile?
The InChIKey is OVFPHLSPJCZCHK-AUEPDCJTSA-N. The full InChI is InChI=1S/C19H20BN5S/c1-25-11-14-8-15(2-3-17(14)24-25)23-10-19-16(22)9-18(26-19)13-4-6-20(12-21)7-5-13/h2-3,8-11,13H,4-7,22H2,1H3/b23-10+.
What are the key properties of 4-[4-amino-5-[(2-methylindazol-5-yl)iminomethyl]thiophen-2-yl]borinane-1-carbonitrile?
4-[4-amino-5-[(2-methylindazol-5-yl)iminomethyl]thiophen-2-yl]borinane-1-carbonitrile has a molecular weight of 361.28 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-5-[(2-methylindazol-5-yl)iminomethyl]thiophen-2-yl]borinane-1-carbonitrile is sourced from PubChem (CID 162432900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).