[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate

C22H24N2O4S — CID 8660788

IUPAC[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate
SMILESCc1cccc(/C=C(/C(=O)OCC(=O)NC(=O)NC2CCCC2)c2cccs2)c1
InChIInChI=1S/C22H24N2O4S/c1-15-6-4-7-16(12-15)13-18(19-10-5-11-29-19)21(26)28-14-20(25)24-22(27)23-17-8-2-3-9-17/h4-7,10-13,17H,2-3,8-9,14H2,1H3,(H2,23,24,25,27)/b18-13+
InChIKeySETLXFOEJBKGRX-QGOAFFKASA-N
MW412.51 g/mol
LogP3.91
Rot. Bonds6

About [2-(cyclopentylcarbamoylamino)-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate

[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate (PubChem CID 8660788) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is [2-(cyclopentylcarbamoylamino)-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Name[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate
PubChem CID8660788
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC Name[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate
SMILESCc1cccc(/C=C(/C(=O)OCC(=O)NC(=O)NC2CCCC2)c2cccs2)c1
InChIInChI=1S/C22H24N2O4S/c1-15-6-4-7-16(12-15)13-18(19-10-5-11-29-19)21(26)28-14-20(25)24-22(27)23-17-8-2-3-9-17/h4-7,10-13,17H,2-3,8-9,14H2,1H3,(H2,23,24,25,27)/b18-13+
InChIKeySETLXFOEJBKGRX-QGOAFFKASA-N
XLogP3.91
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-(cyclopentylcarbamoylamino)-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate with MolForge

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Related Compounds

[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate
CID 8660763
[2-(2,6-difluoroanilino)-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate
CID 8660745
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate
CID 8660823
[2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate
CID 8632833
[2-(4-cyanoanilino)-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate
CID 8660757
[2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate
CID 8632845
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8649343
[2-(methylcarbamoylamino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 8018132
[2-[benzyl(methyl)amino]-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate
CID 8660735
[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate
CID 8971125
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] (E)-2-(4-chlorophenyl)-3-phenylprop-2-enoate
CID 7675857
3-(3-methylphenyl)-1-(3-methylpiperidin-1-yl)-2-thiophen-2-ylprop-2-en-1-one
CID 74652739

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopentylcarbamoylamino)-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate?
The IUPAC name of [2-(cyclopentylcarbamoylamino)-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate (CID 8660788) is [2-(cyclopentylcarbamoylamino)-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate.
What is the SMILES notation for [2-(cyclopentylcarbamoylamino)-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate?
The canonical SMILES for [2-(cyclopentylcarbamoylamino)-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate is Cc1cccc(/C=C(/C(=O)OCC(=O)NC(=O)NC2CCCC2)c2cccs2)c1.
What is the InChIKey of [2-(cyclopentylcarbamoylamino)-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate?
The InChIKey is SETLXFOEJBKGRX-QGOAFFKASA-N. The full InChI is InChI=1S/C22H24N2O4S/c1-15-6-4-7-16(12-15)13-18(19-10-5-11-29-19)21(26)28-14-20(25)24-22(27)23-17-8-2-3-9-17/h4-7,10-13,17H,2-3,8-9,14H2,1H3,(H2,23,24,25,27)/b18-13+.
What are the key properties of [2-(cyclopentylcarbamoylamino)-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate?
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate has a molecular weight of 412.51 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopentylcarbamoylamino)-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate is sourced from PubChem (CID 8660788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).