(E)-3-(5-bromothiophen-2-yl)-N-[(1-hydroxycyclopentyl)methyl]-N-methylprop-2-enamide

C14H18BrNO2S — CID 115759827

IUPAC(E)-3-(5-bromothiophen-2-yl)-N-[(1-hydroxycyclopentyl)methyl]-N-methylprop-2-enamide
SMILESCN(CC1(O)CCCC1)C(=O)/C=C/c1ccc(Br)s1
InChIInChI=1S/C14H18BrNO2S/c1-16(10-14(18)8-2-3-9-14)13(17)7-5-11-4-6-12(15)19-11/h4-7,18H,2-3,8-10H2,1H3/b7-5+
InChIKeyPINJSCIPKGTDLQ-FNORWQNLSA-N
MW344.27 g/mol
LogP3.29
Rot. Bonds4

About (E)-3-(5-bromothiophen-2-yl)-N-[(1-hydroxycyclopentyl)methyl]-N-methylprop-2-enamide

(E)-3-(5-bromothiophen-2-yl)-N-[(1-hydroxycyclopentyl)methyl]-N-methylprop-2-enamide (PubChem CID 115759827) has the molecular formula C14H18BrNO2S and a molecular weight of 344.27 g/mol. Its IUPAC name is (E)-3-(5-bromothiophen-2-yl)-N-[(1-hydroxycyclopentyl)methyl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromothiophen-2-yl)-N-[(1-hydroxycyclopentyl)methyl]-N-methylprop-2-enamide
PubChem CID115759827
Molecular FormulaC14H18BrNO2S
Molecular Weight344.27 g/mol
Exact Mass343.02
IUPAC Name(E)-3-(5-bromothiophen-2-yl)-N-[(1-hydroxycyclopentyl)methyl]-N-methylprop-2-enamide
SMILESCN(CC1(O)CCCC1)C(=O)/C=C/c1ccc(Br)s1
InChIInChI=1S/C14H18BrNO2S/c1-16(10-14(18)8-2-3-9-14)13(17)7-5-11-4-6-12(15)19-11/h4-7,18H,2-3,8-10H2,1H3/b7-5+
InChIKeyPINJSCIPKGTDLQ-FNORWQNLSA-N
XLogP3.29
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.27
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromothiophen-2-yl)-N-[(1-hydroxycyclopentyl)methyl]-N-methylprop-2-enamide?
The IUPAC name of (E)-3-(5-bromothiophen-2-yl)-N-[(1-hydroxycyclopentyl)methyl]-N-methylprop-2-enamide (CID 115759827) is (E)-3-(5-bromothiophen-2-yl)-N-[(1-hydroxycyclopentyl)methyl]-N-methylprop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromothiophen-2-yl)-N-[(1-hydroxycyclopentyl)methyl]-N-methylprop-2-enamide?
The canonical SMILES for (E)-3-(5-bromothiophen-2-yl)-N-[(1-hydroxycyclopentyl)methyl]-N-methylprop-2-enamide is CN(CC1(O)CCCC1)C(=O)/C=C/c1ccc(Br)s1.
What is the InChIKey of (E)-3-(5-bromothiophen-2-yl)-N-[(1-hydroxycyclopentyl)methyl]-N-methylprop-2-enamide?
The InChIKey is PINJSCIPKGTDLQ-FNORWQNLSA-N. The full InChI is InChI=1S/C14H18BrNO2S/c1-16(10-14(18)8-2-3-9-14)13(17)7-5-11-4-6-12(15)19-11/h4-7,18H,2-3,8-10H2,1H3/b7-5+.
What are the key properties of (E)-3-(5-bromothiophen-2-yl)-N-[(1-hydroxycyclopentyl)methyl]-N-methylprop-2-enamide?
(E)-3-(5-bromothiophen-2-yl)-N-[(1-hydroxycyclopentyl)methyl]-N-methylprop-2-enamide has a molecular weight of 344.27 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromothiophen-2-yl)-N-[(1-hydroxycyclopentyl)methyl]-N-methylprop-2-enamide is sourced from PubChem (CID 115759827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).