N-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-methoxyphenyl)prop-2-ynamide

C21H22N2O3S — CID 3216690

IUPACN-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-methoxyphenyl)prop-2-ynamide
SMILESC#CC(=O)N(c1cccc(OC)c1)C(C(=O)NC1CCCC1)c1cccs1
InChIInChI=1S/C21H22N2O3S/c1-3-19(24)23(16-10-6-11-17(14-16)26-2)20(18-12-7-13-27-18)21(25)22-15-8-4-5-9-15/h1,6-7,10-15,20H,4-5,8-9H2,2H3,(H,22,25)
InChIKeyCWNSGIIQKNPWGE-UHFFFAOYSA-N
MW382.49 g/mol
LogP3.52
Rot. Bonds6

About N-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-methoxyphenyl)prop-2-ynamide

N-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-methoxyphenyl)prop-2-ynamide (PubChem CID 3216690) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is N-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-methoxyphenyl)prop-2-ynamide.

Molecular Properties

Compound NameN-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-methoxyphenyl)prop-2-ynamide
PubChem CID3216690
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC NameN-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-methoxyphenyl)prop-2-ynamide
SMILESC#CC(=O)N(c1cccc(OC)c1)C(C(=O)NC1CCCC1)c1cccs1
InChIInChI=1S/C21H22N2O3S/c1-3-19(24)23(16-10-6-11-17(14-16)26-2)20(18-12-7-13-27-18)21(25)22-15-8-4-5-9-15/h1,6-7,10-15,20H,4-5,8-9H2,2H3,(H,22,25)
InChIKeyCWNSGIIQKNPWGE-UHFFFAOYSA-N
XLogP3.52
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methoxyphenyl)prop-2-ynamide?
The IUPAC name of N-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-methoxyphenyl)prop-2-ynamide (CID 3216690) is N-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-methoxyphenyl)prop-2-ynamide.
What is the SMILES notation for N-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-methoxyphenyl)prop-2-ynamide?
The canonical SMILES for N-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-methoxyphenyl)prop-2-ynamide is C#CC(=O)N(c1cccc(OC)c1)C(C(=O)NC1CCCC1)c1cccs1.
What is the InChIKey of N-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-methoxyphenyl)prop-2-ynamide?
The InChIKey is CWNSGIIQKNPWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-3-19(24)23(16-10-6-11-17(14-16)26-2)20(18-12-7-13-27-18)21(25)22-15-8-4-5-9-15/h1,6-7,10-15,20H,4-5,8-9H2,2H3,(H,22,25).
What are the key properties of N-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-methoxyphenyl)prop-2-ynamide?
N-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-methoxyphenyl)prop-2-ynamide has a molecular weight of 382.49 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-methoxyphenyl)prop-2-ynamide is sourced from PubChem (CID 3216690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).