N-[[4-(2-hydroxyethoxy)thian-4-yl]methyl]-3-phenylprop-2-enamide

C17H23NO3S — CID 171136928

IUPACN-[[4-(2-hydroxyethoxy)thian-4-yl]methyl]-3-phenylprop-2-enamide
SMILESO=C(C=Cc1ccccc1)NCC1(OCCO)CCSCC1
InChIInChI=1S/C17H23NO3S/c19-10-11-21-17(8-12-22-13-9-17)14-18-16(20)7-6-15-4-2-1-3-5-15/h1-7,19H,8-14H2,(H,18,20)
InChIKeyYOLNHOPOCBEFGF-UHFFFAOYSA-N
MW321.44 g/mol
LogP2.09
Rot. Bonds7

About N-[[4-(2-hydroxyethoxy)thian-4-yl]methyl]-3-phenylprop-2-enamide

N-[[4-(2-hydroxyethoxy)thian-4-yl]methyl]-3-phenylprop-2-enamide (PubChem CID 171136928) has the molecular formula C17H23NO3S and a molecular weight of 321.44 g/mol. Its IUPAC name is N-[[4-(2-hydroxyethoxy)thian-4-yl]methyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound NameN-[[4-(2-hydroxyethoxy)thian-4-yl]methyl]-3-phenylprop-2-enamide
PubChem CID171136928
Molecular FormulaC17H23NO3S
Molecular Weight321.44 g/mol
Exact Mass321.14
IUPAC NameN-[[4-(2-hydroxyethoxy)thian-4-yl]methyl]-3-phenylprop-2-enamide
SMILESO=C(C=Cc1ccccc1)NCC1(OCCO)CCSCC1
InChIInChI=1S/C17H23NO3S/c19-10-11-21-17(8-12-22-13-9-17)14-18-16(20)7-6-15-4-2-1-3-5-15/h1-7,19H,8-14H2,(H,18,20)
InChIKeyYOLNHOPOCBEFGF-UHFFFAOYSA-N
XLogP2.09
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 52.09
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-[[4-(2-hydroxyethoxy)thian-4-yl]methyl]-3-thiophen-2-ylprop-2-enamide
CID 134161814
(E)-3-(furan-2-yl)-N-[[1-(2-hydroxyethoxy)cyclopentyl]methyl]prop-2-enamide
CID 131702304
N-[[3-(2-hydroxyethoxy)thiolan-3-yl]methyl]-2-phenylmethoxyacetamide
CID 134161639
N-[[1-(methoxymethyl)cyclobutyl]methyl]-3-phenylprop-2-enamide
CID 171134458
3-phenyl-N-[(1-thiophen-2-ylcyclopropyl)methyl]prop-2-enamide
CID 71961166
(Z)-3-phenyl-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]prop-2-enamide
CID 51351606
methyl 2-(3-phenylprop-2-enoylamino)acetate
CID 582979
(E)-3-(furan-2-yl)-N-[[(3S)-3-methoxythiolan-3-yl]methyl]prop-2-enamide
CID 97414557
[(E)-3-phenylprop-2-enoyl]carbamic acid
CID 140993183
(E)-N-[2-(2-hydroxyethoxy)-2-thiophen-3-ylethyl]-3-phenylprop-2-enamide
CID 122162578
(E)-N-[(1-phenylcyclobutyl)methyl]-3-thiophen-3-ylprop-2-enamide
CID 24614536
N-[3-(dimethylamino)propyl]-3-phenylprop-2-enamide
CID 4166232

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-hydroxyethoxy)thian-4-yl]methyl]-3-phenylprop-2-enamide?
The IUPAC name of N-[[4-(2-hydroxyethoxy)thian-4-yl]methyl]-3-phenylprop-2-enamide (CID 171136928) is N-[[4-(2-hydroxyethoxy)thian-4-yl]methyl]-3-phenylprop-2-enamide.
What is the SMILES notation for N-[[4-(2-hydroxyethoxy)thian-4-yl]methyl]-3-phenylprop-2-enamide?
The canonical SMILES for N-[[4-(2-hydroxyethoxy)thian-4-yl]methyl]-3-phenylprop-2-enamide is O=C(C=Cc1ccccc1)NCC1(OCCO)CCSCC1.
What is the InChIKey of N-[[4-(2-hydroxyethoxy)thian-4-yl]methyl]-3-phenylprop-2-enamide?
The InChIKey is YOLNHOPOCBEFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3S/c19-10-11-21-17(8-12-22-13-9-17)14-18-16(20)7-6-15-4-2-1-3-5-15/h1-7,19H,8-14H2,(H,18,20).
What are the key properties of N-[[4-(2-hydroxyethoxy)thian-4-yl]methyl]-3-phenylprop-2-enamide?
N-[[4-(2-hydroxyethoxy)thian-4-yl]methyl]-3-phenylprop-2-enamide has a molecular weight of 321.44 g/mol, XLogP of 2.09, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-hydroxyethoxy)thian-4-yl]methyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 171136928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).