[2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-methylbut-2-enoate

C18H18FNO3S — CID 9290917

IUPAC[2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)OCC(=O)N[C@H](c1ccc(F)cc1)c1cccs1
InChIInChI=1S/C18H18FNO3S/c1-12(2)10-17(22)23-11-16(21)20-18(15-4-3-9-24-15)13-5-7-14(19)8-6-13/h3-10,18H,11H2,1-2H3,(H,20,21)/t18-/m1/s1
InChIKeyBTVVHJHJPJUXFF-GOSISDBHSA-N
MW347.41 g/mol
LogP3.60
Rot. Bonds6

About [2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-methylbut-2-enoate

[2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-methylbut-2-enoate (PubChem CID 9290917) has the molecular formula C18H18FNO3S and a molecular weight of 347.41 g/mol. Its IUPAC name is [2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-methylbut-2-enoate.

Molecular Properties

Compound Name[2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-methylbut-2-enoate
PubChem CID9290917
Molecular FormulaC18H18FNO3S
Molecular Weight347.41 g/mol
Exact Mass347.10
IUPAC Name[2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)OCC(=O)N[C@H](c1ccc(F)cc1)c1cccs1
InChIInChI=1S/C18H18FNO3S/c1-12(2)10-17(22)23-11-16(21)20-18(15-4-3-9-24-15)13-5-7-14(19)8-6-13/h3-10,18H,11H2,1-2H3,(H,20,21)/t18-/m1/s1
InChIKeyBTVVHJHJPJUXFF-GOSISDBHSA-N
XLogP3.60
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8588237
[2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 4-oxopentanoate
CID 9199170
[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 55400451
[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 9334071
[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 8845501
[2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 4-formylbenzoate
CID 9019761
[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 4-formylbenzoate
CID 9019762
[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] (2S)-2-phenoxypropanoate
CID 9348416
[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 4-pyrrol-1-ylbenzoate
CID 46609045
N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
CID 41099331
[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 1-hydroxycyclohexane-1-carboxylate
CID 46684776
[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] (E)-but-2-enoate
CID 9081020

Frequently Asked Questions

What is the IUPAC name of [2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-methylbut-2-enoate?
The IUPAC name of [2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-methylbut-2-enoate (CID 9290917) is [2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-methylbut-2-enoate.
What is the SMILES notation for [2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-methylbut-2-enoate?
The canonical SMILES for [2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-methylbut-2-enoate is CC(C)=CC(=O)OCC(=O)N[C@H](c1ccc(F)cc1)c1cccs1.
What is the InChIKey of [2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-methylbut-2-enoate?
The InChIKey is BTVVHJHJPJUXFF-GOSISDBHSA-N. The full InChI is InChI=1S/C18H18FNO3S/c1-12(2)10-17(22)23-11-16(21)20-18(15-4-3-9-24-15)13-5-7-14(19)8-6-13/h3-10,18H,11H2,1-2H3,(H,20,21)/t18-/m1/s1.
What are the key properties of [2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-methylbut-2-enoate?
[2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-methylbut-2-enoate has a molecular weight of 347.41 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-methylbut-2-enoate is sourced from PubChem (CID 9290917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).