(E)-3-(5-chlorothiophen-2-yl)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]prop-2-enamide

C16H16ClNO2S — CID 102673587

IUPAC(E)-3-(5-chlorothiophen-2-yl)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)s1)N[C@H](CO)Cc1ccccc1
InChIInChI=1S/C16H16ClNO2S/c17-15-8-6-14(21-15)7-9-16(20)18-13(11-19)10-12-4-2-1-3-5-12/h1-9,13,19H,10-11H2,(H,18,20)/b9-7+/t13-/m0/s1
InChIKeyUGMMQGODHVMSKZ-XOVSCCBYSA-N
MW321.83 g/mol
LogP3.13
Rot. Bonds6

About (E)-3-(5-chlorothiophen-2-yl)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]prop-2-enamide

(E)-3-(5-chlorothiophen-2-yl)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]prop-2-enamide (PubChem CID 102673587) has the molecular formula C16H16ClNO2S and a molecular weight of 321.83 g/mol. Its IUPAC name is (E)-3-(5-chlorothiophen-2-yl)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-chlorothiophen-2-yl)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]prop-2-enamide
PubChem CID102673587
Molecular FormulaC16H16ClNO2S
Molecular Weight321.83 g/mol
Exact Mass321.06
IUPAC Name(E)-3-(5-chlorothiophen-2-yl)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)s1)N[C@H](CO)Cc1ccccc1
InChIInChI=1S/C16H16ClNO2S/c17-15-8-6-14(21-15)7-9-16(20)18-13(11-19)10-12-4-2-1-3-5-12/h1-9,13,19H,10-11H2,(H,18,20)/b9-7+/t13-/m0/s1
InChIKeyUGMMQGODHVMSKZ-XOVSCCBYSA-N
XLogP3.13
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.83
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-thiophen-2-ylprop-2-enamide
CID 102673578
(E)-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxobut-2-enoic acid
CID 102096307
5-chloro-N-(1-hydroxy-3-phenylpropan-2-yl)thiophene-2-carboxamide
CID 55169960
3-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]butanoic acid
CID 43360973
(2S)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 137349985
(E)-3-(5-bromofuran-2-yl)-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]prop-2-enamide
CID 107861463
(E)-3-(5-chlorothiophen-2-yl)-N-(2-hydroxyethyl)prop-2-enamide
CID 43394522
1,3-bis(1-hydroxy-3-phenylpropan-2-yl)urea
CID 22088923
2-[(5-chlorothiophen-2-yl)methylamino]-3-phenylpropan-1-ol
CID 63260764
2-amino-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-methylpropanamide
CID 15660575
2-chloro-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzamide
CID 42364147
N,N'-bis[(2S)-1-hydroxy-3-phenylpropan-2-yl]butanediamide
CID 102096047

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-chlorothiophen-2-yl)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]prop-2-enamide?
The IUPAC name of (E)-3-(5-chlorothiophen-2-yl)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]prop-2-enamide (CID 102673587) is (E)-3-(5-chlorothiophen-2-yl)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(5-chlorothiophen-2-yl)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(5-chlorothiophen-2-yl)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]prop-2-enamide is O=C(/C=C/c1ccc(Cl)s1)N[C@H](CO)Cc1ccccc1.
What is the InChIKey of (E)-3-(5-chlorothiophen-2-yl)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]prop-2-enamide?
The InChIKey is UGMMQGODHVMSKZ-XOVSCCBYSA-N. The full InChI is InChI=1S/C16H16ClNO2S/c17-15-8-6-14(21-15)7-9-16(20)18-13(11-19)10-12-4-2-1-3-5-12/h1-9,13,19H,10-11H2,(H,18,20)/b9-7+/t13-/m0/s1.
What are the key properties of (E)-3-(5-chlorothiophen-2-yl)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]prop-2-enamide?
(E)-3-(5-chlorothiophen-2-yl)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]prop-2-enamide has a molecular weight of 321.83 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-chlorothiophen-2-yl)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]prop-2-enamide is sourced from PubChem (CID 102673587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).