3-[2-(5-chlorothiophen-2-yl)ethylamino]-1-phenylcyclobutane-1-carbonitrile

C17H17ClN2S — CID 102612568

IUPAC3-[2-(5-chlorothiophen-2-yl)ethylamino]-1-phenylcyclobutane-1-carbonitrile
SMILESN#CC1(c2ccccc2)CC(NCCc2ccc(Cl)s2)C1
InChIInChI=1S/C17H17ClN2S/c18-16-7-6-15(21-16)8-9-20-14-10-17(11-14,12-19)13-4-2-1-3-5-13/h1-7,14,20H,8-11H2
InChIKeyMVOHDOUVJSMHAB-UHFFFAOYSA-N
MW316.86 g/mol
LogP4.16
Rot. Bonds5

About 3-[2-(5-chlorothiophen-2-yl)ethylamino]-1-phenylcyclobutane-1-carbonitrile

3-[2-(5-chlorothiophen-2-yl)ethylamino]-1-phenylcyclobutane-1-carbonitrile (PubChem CID 102612568) has the molecular formula C17H17ClN2S and a molecular weight of 316.86 g/mol. Its IUPAC name is 3-[2-(5-chlorothiophen-2-yl)ethylamino]-1-phenylcyclobutane-1-carbonitrile.

Molecular Properties

Compound Name3-[2-(5-chlorothiophen-2-yl)ethylamino]-1-phenylcyclobutane-1-carbonitrile
PubChem CID102612568
Molecular FormulaC17H17ClN2S
Molecular Weight316.86 g/mol
Exact Mass316.08
IUPAC Name3-[2-(5-chlorothiophen-2-yl)ethylamino]-1-phenylcyclobutane-1-carbonitrile
SMILESN#CC1(c2ccccc2)CC(NCCc2ccc(Cl)s2)C1
InChIInChI=1S/C17H17ClN2S/c18-16-7-6-15(21-16)8-9-20-14-10-17(11-14,12-19)13-4-2-1-3-5-13/h1-7,14,20H,8-11H2
InChIKeyMVOHDOUVJSMHAB-UHFFFAOYSA-N
XLogP4.16
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.86
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-chlorothiophen-2-yl)ethylamino]-1-phenylcyclobutane-1-carbonitrile?
The IUPAC name of 3-[2-(5-chlorothiophen-2-yl)ethylamino]-1-phenylcyclobutane-1-carbonitrile (CID 102612568) is 3-[2-(5-chlorothiophen-2-yl)ethylamino]-1-phenylcyclobutane-1-carbonitrile.
What is the SMILES notation for 3-[2-(5-chlorothiophen-2-yl)ethylamino]-1-phenylcyclobutane-1-carbonitrile?
The canonical SMILES for 3-[2-(5-chlorothiophen-2-yl)ethylamino]-1-phenylcyclobutane-1-carbonitrile is N#CC1(c2ccccc2)CC(NCCc2ccc(Cl)s2)C1.
What is the InChIKey of 3-[2-(5-chlorothiophen-2-yl)ethylamino]-1-phenylcyclobutane-1-carbonitrile?
The InChIKey is MVOHDOUVJSMHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2S/c18-16-7-6-15(21-16)8-9-20-14-10-17(11-14,12-19)13-4-2-1-3-5-13/h1-7,14,20H,8-11H2.
What are the key properties of 3-[2-(5-chlorothiophen-2-yl)ethylamino]-1-phenylcyclobutane-1-carbonitrile?
3-[2-(5-chlorothiophen-2-yl)ethylamino]-1-phenylcyclobutane-1-carbonitrile has a molecular weight of 316.86 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-chlorothiophen-2-yl)ethylamino]-1-phenylcyclobutane-1-carbonitrile is sourced from PubChem (CID 102612568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).