N-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3,4-dimethoxyphenyl)prop-2-ynamide;hydrochloride

C22H25ClN2O4S — CID 11958738

IUPACN-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3,4-dimethoxyphenyl)prop-2-ynamide;hydrochloride
SMILESC#CC(=O)N(c1ccc(OC)c(OC)c1)C(C(=O)NC1CCCC1)c1cccs1.Cl
InChIInChI=1S/C22H24N2O4S.ClH/c1-4-20(25)24(16-11-12-17(27-2)18(14-16)28-3)21(19-10-7-13-29-19)22(26)23-15-8-5-6-9-15;/h1,7,10-15,21H,5-6,8-9H2,2-3H3,(H,23,26);1H
InChIKeyZJOVIVFCQIYYGP-UHFFFAOYSA-N
MW448.97 g/mol
LogP3.95
Rot. Bonds7

About N-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3,4-dimethoxyphenyl)prop-2-ynamide;hydrochloride

N-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3,4-dimethoxyphenyl)prop-2-ynamide;hydrochloride (PubChem CID 11958738) has the molecular formula C22H25ClN2O4S and a molecular weight of 448.97 g/mol. Its IUPAC name is N-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3,4-dimethoxyphenyl)prop-2-ynamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3,4-dimethoxyphenyl)prop-2-ynamide;hydrochloride
PubChem CID11958738
Molecular FormulaC22H25ClN2O4S
Molecular Weight448.97 g/mol
Exact Mass448.12
IUPAC NameN-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3,4-dimethoxyphenyl)prop-2-ynamide;hydrochloride
SMILESC#CC(=O)N(c1ccc(OC)c(OC)c1)C(C(=O)NC1CCCC1)c1cccs1.Cl
InChIInChI=1S/C22H24N2O4S.ClH/c1-4-20(25)24(16-11-12-17(27-2)18(14-16)28-3)21(19-10-7-13-29-19)22(26)23-15-8-5-6-9-15;/h1,7,10-15,21H,5-6,8-9H2,2-3H3,(H,23,26);1H
InChIKeyZJOVIVFCQIYYGP-UHFFFAOYSA-N
XLogP3.95
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.97
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3,4-dimethoxyphenyl)prop-2-ynamide;hydrochloride?
The IUPAC name of N-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3,4-dimethoxyphenyl)prop-2-ynamide;hydrochloride (CID 11958738) is N-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3,4-dimethoxyphenyl)prop-2-ynamide;hydrochloride.
What is the SMILES notation for N-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3,4-dimethoxyphenyl)prop-2-ynamide;hydrochloride?
The canonical SMILES for N-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3,4-dimethoxyphenyl)prop-2-ynamide;hydrochloride is C#CC(=O)N(c1ccc(OC)c(OC)c1)C(C(=O)NC1CCCC1)c1cccs1.Cl.
What is the InChIKey of N-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3,4-dimethoxyphenyl)prop-2-ynamide;hydrochloride?
The InChIKey is ZJOVIVFCQIYYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4S.ClH/c1-4-20(25)24(16-11-12-17(27-2)18(14-16)28-3)21(19-10-7-13-29-19)22(26)23-15-8-5-6-9-15;/h1,7,10-15,21H,5-6,8-9H2,2-3H3,(H,23,26);1H.
What are the key properties of N-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3,4-dimethoxyphenyl)prop-2-ynamide;hydrochloride?
N-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3,4-dimethoxyphenyl)prop-2-ynamide;hydrochloride has a molecular weight of 448.97 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3,4-dimethoxyphenyl)prop-2-ynamide;hydrochloride is sourced from PubChem (CID 11958738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).