(E)-1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one

C14H20N2O2S — CID 124990336

IUPAC(E)-1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESCN(C)C[C@@]1(O)CCN(C(=O)/C=C/c2cccs2)C1
InChIInChI=1S/C14H20N2O2S/c1-15(2)10-14(18)7-8-16(11-14)13(17)6-5-12-4-3-9-19-12/h3-6,9,18H,7-8,10-11H2,1-2H3/b6-5+/t14-/m0/s1
InChIKeyPBCCBVHNJBNZJB-GJBLVYBDSA-N
MW280.39 g/mol
LogP1.29
Rot. Bonds4

About (E)-1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one

(E)-1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 124990336) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is (E)-1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
PubChem CID124990336
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name(E)-1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESCN(C)C[C@@]1(O)CCN(C(=O)/C=C/c2cccs2)C1
InChIInChI=1S/C14H20N2O2S/c1-15(2)10-14(18)7-8-16(11-14)13(17)6-5-12-4-3-9-19-12/h3-6,9,18H,7-8,10-11H2,1-2H3/b6-5+/t14-/m0/s1
InChIKeyPBCCBVHNJBNZJB-GJBLVYBDSA-N
XLogP1.29
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 51.29
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

(E)-1-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-3-thiophen-2-ylprop-2-en-1-one;2,2,2-trifluoroacetic acid
CID 155869669
(E)-1-spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl-3-thiophen-2-ylprop-2-en-1-one
CID 90565555
3-thiophen-2-yl-1-[4-(3-thiophen-2-ylprop-2-enoyl)-1,4-diazepan-1-yl]prop-2-en-1-one
CID 1000917
(E)-1-(4-hydroxypiperidin-1-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 43415934
(E)-1-[(4R,5R)-2-ethyl-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 97486741
[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methanone
CID 56882248
ethyl 4-[(Z)-3-thiophen-2-ylprop-2-enoyl]piperazine-1-carboxylate
CID 92919452
1-(4-cyclopropylidenepiperidin-1-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 171137202
1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 79029428
2-(pyridin-4-ylmethyl)-8-[(E)-3-thiophen-2-ylprop-2-enoyl]-2,8-diazaspiro[4.5]decan-3-one
CID 131696776
(E)-1-(4-amino-3-ethylpiperidin-1-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 81458095
(E)-1-[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 70848789

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one (CID 124990336) is (E)-1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one is CN(C)C[C@@]1(O)CCN(C(=O)/C=C/c2cccs2)C1.
What is the InChIKey of (E)-1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The InChIKey is PBCCBVHNJBNZJB-GJBLVYBDSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-15(2)10-14(18)7-8-16(11-14)13(17)6-5-12-4-3-9-19-12/h3-6,9,18H,7-8,10-11H2,1-2H3/b6-5+/t14-/m0/s1.
What are the key properties of (E)-1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
(E)-1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 280.39 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 124990336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).