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

C22H24N2O4S — CID 3216692

IUPACN-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3,4-dimethoxyphenyl)prop-2-ynamide
SMILESC#CC(=O)N(c1ccc(OC)c(OC)c1)C(C(=O)NC1CCCC1)c1cccs1
InChIInChI=1S/C22H24N2O4S/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)
InChIKeyXSVGNUQFHJPDRN-UHFFFAOYSA-N
MW412.51 g/mol
LogP3.53
Rot. Bonds7

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

N-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3,4-dimethoxyphenyl)prop-2-ynamide (PubChem CID 3216692) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is N-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3,4-dimethoxyphenyl)prop-2-ynamide.

Molecular Properties

Compound NameN-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3,4-dimethoxyphenyl)prop-2-ynamide
PubChem CID3216692
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC NameN-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3,4-dimethoxyphenyl)prop-2-ynamide
SMILESC#CC(=O)N(c1ccc(OC)c(OC)c1)C(C(=O)NC1CCCC1)c1cccs1
InChIInChI=1S/C22H24N2O4S/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)
InChIKeyXSVGNUQFHJPDRN-UHFFFAOYSA-N
XLogP3.53
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 53.53
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?
The IUPAC name of N-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3,4-dimethoxyphenyl)prop-2-ynamide (CID 3216692) is N-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3,4-dimethoxyphenyl)prop-2-ynamide.
What is the SMILES notation for N-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3,4-dimethoxyphenyl)prop-2-ynamide?
The canonical SMILES for N-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3,4-dimethoxyphenyl)prop-2-ynamide is C#CC(=O)N(c1ccc(OC)c(OC)c1)C(C(=O)NC1CCCC1)c1cccs1.
What is the InChIKey of N-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3,4-dimethoxyphenyl)prop-2-ynamide?
The InChIKey is XSVGNUQFHJPDRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4S/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).
What are the key properties of N-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3,4-dimethoxyphenyl)prop-2-ynamide?
N-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3,4-dimethoxyphenyl)prop-2-ynamide has a molecular weight of 412.51 g/mol, XLogP of 3.53, 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 is sourced from PubChem (CID 3216692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).