2-amino-5-[3-(1-formylnaphthalen-2-yl)propyl]-4-methylthiophene-3-carbonitrile

C20H18N2OS — CID 166746326

IUPAC2-amino-5-[3-(1-formylnaphthalen-2-yl)propyl]-4-methylthiophene-3-carbonitrile
SMILESCc1c(CCCc2ccc3ccccc3c2C=O)sc(N)c1C#N
InChIInChI=1S/C20H18N2OS/c1-13-17(11-21)20(22)24-19(13)8-4-6-15-10-9-14-5-2-3-7-16(14)18(15)12-23/h2-3,5,7,9-10,12H,4,6,8,22H2,1H3
InChIKeyMRAHNZQEPRTUEY-UHFFFAOYSA-N
MW334.44 g/mol
LogP4.65
Rot. Bonds5

About 2-amino-5-[3-(1-formylnaphthalen-2-yl)propyl]-4-methylthiophene-3-carbonitrile

2-amino-5-[3-(1-formylnaphthalen-2-yl)propyl]-4-methylthiophene-3-carbonitrile (PubChem CID 166746326) has the molecular formula C20H18N2OS and a molecular weight of 334.44 g/mol. Its IUPAC name is 2-amino-5-[3-(1-formylnaphthalen-2-yl)propyl]-4-methylthiophene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-5-[3-(1-formylnaphthalen-2-yl)propyl]-4-methylthiophene-3-carbonitrile
PubChem CID166746326
Molecular FormulaC20H18N2OS
Molecular Weight334.44 g/mol
Exact Mass334.11
IUPAC Name2-amino-5-[3-(1-formylnaphthalen-2-yl)propyl]-4-methylthiophene-3-carbonitrile
SMILESCc1c(CCCc2ccc3ccccc3c2C=O)sc(N)c1C#N
InChIInChI=1S/C20H18N2OS/c1-13-17(11-21)20(22)24-19(13)8-4-6-15-10-9-14-5-2-3-7-16(14)18(15)12-23/h2-3,5,7,9-10,12H,4,6,8,22H2,1H3
InChIKeyMRAHNZQEPRTUEY-UHFFFAOYSA-N
XLogP4.65
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[3-(1-formylnaphthalen-2-yl)propyl]-4-methylthiophene-3-carbonitrile?
The IUPAC name of 2-amino-5-[3-(1-formylnaphthalen-2-yl)propyl]-4-methylthiophene-3-carbonitrile (CID 166746326) is 2-amino-5-[3-(1-formylnaphthalen-2-yl)propyl]-4-methylthiophene-3-carbonitrile.
What is the SMILES notation for 2-amino-5-[3-(1-formylnaphthalen-2-yl)propyl]-4-methylthiophene-3-carbonitrile?
The canonical SMILES for 2-amino-5-[3-(1-formylnaphthalen-2-yl)propyl]-4-methylthiophene-3-carbonitrile is Cc1c(CCCc2ccc3ccccc3c2C=O)sc(N)c1C#N.
What is the InChIKey of 2-amino-5-[3-(1-formylnaphthalen-2-yl)propyl]-4-methylthiophene-3-carbonitrile?
The InChIKey is MRAHNZQEPRTUEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2OS/c1-13-17(11-21)20(22)24-19(13)8-4-6-15-10-9-14-5-2-3-7-16(14)18(15)12-23/h2-3,5,7,9-10,12H,4,6,8,22H2,1H3.
What are the key properties of 2-amino-5-[3-(1-formylnaphthalen-2-yl)propyl]-4-methylthiophene-3-carbonitrile?
2-amino-5-[3-(1-formylnaphthalen-2-yl)propyl]-4-methylthiophene-3-carbonitrile has a molecular weight of 334.44 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[3-(1-formylnaphthalen-2-yl)propyl]-4-methylthiophene-3-carbonitrile is sourced from PubChem (CID 166746326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).