(E)-N-[(3-hydroxythiolan-3-yl)methyl]-3-(5-methylfuran-2-yl)prop-2-enamide

C13H17NO3S — CID 75534125

IUPAC(E)-N-[(3-hydroxythiolan-3-yl)methyl]-3-(5-methylfuran-2-yl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)NCC2(O)CCSC2)o1
InChIInChI=1S/C13H17NO3S/c1-10-2-3-11(17-10)4-5-12(15)14-8-13(16)6-7-18-9-13/h2-5,16H,6-9H2,1H3,(H,14,15)/b5-4+
InChIKeyWEMJKXZDERMMJR-SNAWJCMRSA-N
MW267.35 g/mol
LogP1.59
Rot. Bonds4

About (E)-N-[(3-hydroxythiolan-3-yl)methyl]-3-(5-methylfuran-2-yl)prop-2-enamide

(E)-N-[(3-hydroxythiolan-3-yl)methyl]-3-(5-methylfuran-2-yl)prop-2-enamide (PubChem CID 75534125) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is (E)-N-[(3-hydroxythiolan-3-yl)methyl]-3-(5-methylfuran-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(3-hydroxythiolan-3-yl)methyl]-3-(5-methylfuran-2-yl)prop-2-enamide
PubChem CID75534125
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name(E)-N-[(3-hydroxythiolan-3-yl)methyl]-3-(5-methylfuran-2-yl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)NCC2(O)CCSC2)o1
InChIInChI=1S/C13H17NO3S/c1-10-2-3-11(17-10)4-5-12(15)14-8-13(16)6-7-18-9-13/h2-5,16H,6-9H2,1H3,(H,14,15)/b5-4+
InChIKeyWEMJKXZDERMMJR-SNAWJCMRSA-N
XLogP1.59
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[[1-(hydroxymethyl)cyclopentyl]methyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 115362561
1-[[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 115435589
N-[(3-hydroxythiolan-3-yl)methyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 111597339
(E)-3-(5-methylfuran-2-yl)-N-[3-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]propyl]prop-2-enamide
CID 6074056
3-(2,4-dimethylphenyl)-N-[(4-hydroxythian-4-yl)methyl]prop-2-enamide
CID 111486575
(E)-3-(5-methylfuran-2-yl)-N-[(4-piperidin-1-yloxan-4-yl)methyl]prop-2-enamide
CID 56786269
(E)-N-[2,2-dimethyl-3-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]propyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 2165350
2-[1-[3-(5-methylfuran-2-yl)prop-2-enoylamino]cyclopentyl]acetic acid
CID 77058333
3-(5-methylfuran-2-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 3354969
(E)-3-(5-methylfuran-2-yl)-N-[[(1R,5R)-1,3,3-trimethyl-5-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]cyclohexyl]methyl]prop-2-enamide
CID 27528633
N-(2,3-dihydroxypropyl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 77114203
N-[(4-hydroxythian-4-yl)methyl]-3-thiophen-2-ylprop-2-enamide
CID 111486609

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(3-hydroxythiolan-3-yl)methyl]-3-(5-methylfuran-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-[(3-hydroxythiolan-3-yl)methyl]-3-(5-methylfuran-2-yl)prop-2-enamide (CID 75534125) is (E)-N-[(3-hydroxythiolan-3-yl)methyl]-3-(5-methylfuran-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(3-hydroxythiolan-3-yl)methyl]-3-(5-methylfuran-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[(3-hydroxythiolan-3-yl)methyl]-3-(5-methylfuran-2-yl)prop-2-enamide is Cc1ccc(/C=C/C(=O)NCC2(O)CCSC2)o1.
What is the InChIKey of (E)-N-[(3-hydroxythiolan-3-yl)methyl]-3-(5-methylfuran-2-yl)prop-2-enamide?
The InChIKey is WEMJKXZDERMMJR-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-10-2-3-11(17-10)4-5-12(15)14-8-13(16)6-7-18-9-13/h2-5,16H,6-9H2,1H3,(H,14,15)/b5-4+.
What are the key properties of (E)-N-[(3-hydroxythiolan-3-yl)methyl]-3-(5-methylfuran-2-yl)prop-2-enamide?
(E)-N-[(3-hydroxythiolan-3-yl)methyl]-3-(5-methylfuran-2-yl)prop-2-enamide has a molecular weight of 267.35 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(3-hydroxythiolan-3-yl)methyl]-3-(5-methylfuran-2-yl)prop-2-enamide is sourced from PubChem (CID 75534125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).