N-[(4-hydroxythian-4-yl)methyl]-3-thiophen-2-ylprop-2-enamide

C13H17NO2S2 — CID 111486609

IUPACN-[(4-hydroxythian-4-yl)methyl]-3-thiophen-2-ylprop-2-enamide
SMILESO=C(C=Cc1cccs1)NCC1(O)CCSCC1
InChIInChI=1S/C13H17NO2S2/c15-12(4-3-11-2-1-7-18-11)14-10-13(16)5-8-17-9-6-13/h1-4,7,16H,5-6,8-10H2,(H,14,15)
InChIKeyFLAGNDMNXPRTGS-UHFFFAOYSA-N
MW283.42 g/mol
LogP2.14
Rot. Bonds4

About N-[(4-hydroxythian-4-yl)methyl]-3-thiophen-2-ylprop-2-enamide

N-[(4-hydroxythian-4-yl)methyl]-3-thiophen-2-ylprop-2-enamide (PubChem CID 111486609) has the molecular formula C13H17NO2S2 and a molecular weight of 283.42 g/mol. Its IUPAC name is N-[(4-hydroxythian-4-yl)methyl]-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound NameN-[(4-hydroxythian-4-yl)methyl]-3-thiophen-2-ylprop-2-enamide
PubChem CID111486609
Molecular FormulaC13H17NO2S2
Molecular Weight283.42 g/mol
Exact Mass283.07
IUPAC NameN-[(4-hydroxythian-4-yl)methyl]-3-thiophen-2-ylprop-2-enamide
SMILESO=C(C=Cc1cccs1)NCC1(O)CCSCC1
InChIInChI=1S/C13H17NO2S2/c15-12(4-3-11-2-1-7-18-11)14-10-13(16)5-8-17-9-6-13/h1-4,7,16H,5-6,8-10H2,(H,14,15)
InChIKeyFLAGNDMNXPRTGS-UHFFFAOYSA-N
XLogP2.14
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 52.14
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-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-3-thiophen-2-ylprop-2-enamide
CID 110208296
(E)-N-[[4-(2-hydroxyethoxy)thian-4-yl]methyl]-3-thiophen-2-ylprop-2-enamide
CID 134161814
(E)-N-[[1-(hydroxymethyl)cyclopentyl]methyl]-3-thiophen-2-ylprop-2-enamide
CID 115362327
3-thiophen-2-yl-N-[(1-thiophen-2-ylcyclopentyl)methyl]prop-2-enamide
CID 71960903
3-(2,4-dimethylphenyl)-N-[(4-hydroxythian-4-yl)methyl]prop-2-enamide
CID 111486575
(E)-N-[3-(methylamino)propyl]-3-thiophen-2-ylprop-2-enamide;hydrochloride
CID 131668133
(E)-N-(2-amino-2-ethylbutyl)-3-thiophen-2-ylprop-2-enamide
CID 81483652
(E)-N-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]-3-thiophen-2-ylprop-2-enamide
CID 91817472
(E)-3-thiophen-2-yl-N-(2-thiophen-2-ylethyl)prop-2-enamide
CID 17407233
N-[2-(cyclopropylamino)ethyl]-3-thiophen-2-ylprop-2-enamide
CID 76948189
N-(2-amino-3-methylbutyl)-3-thiophen-2-ylprop-2-enamide
CID 77021858
2-[1-(3-thiophen-2-ylprop-2-enoylamino)cyclohexyl]acetic acid
CID 77058374

Frequently Asked Questions

What is the IUPAC name of N-[(4-hydroxythian-4-yl)methyl]-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of N-[(4-hydroxythian-4-yl)methyl]-3-thiophen-2-ylprop-2-enamide (CID 111486609) is N-[(4-hydroxythian-4-yl)methyl]-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for N-[(4-hydroxythian-4-yl)methyl]-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for N-[(4-hydroxythian-4-yl)methyl]-3-thiophen-2-ylprop-2-enamide is O=C(C=Cc1cccs1)NCC1(O)CCSCC1.
What is the InChIKey of N-[(4-hydroxythian-4-yl)methyl]-3-thiophen-2-ylprop-2-enamide?
The InChIKey is FLAGNDMNXPRTGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S2/c15-12(4-3-11-2-1-7-18-11)14-10-13(16)5-8-17-9-6-13/h1-4,7,16H,5-6,8-10H2,(H,14,15).
What are the key properties of N-[(4-hydroxythian-4-yl)methyl]-3-thiophen-2-ylprop-2-enamide?
N-[(4-hydroxythian-4-yl)methyl]-3-thiophen-2-ylprop-2-enamide has a molecular weight of 283.42 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-hydroxythian-4-yl)methyl]-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 111486609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).