N,N-bis(2-hydroxyethyl)-3-(3-methylthiophen-2-yl)prop-2-enamide

C12H17NO3S — CID 61233787

IUPACN,N-bis(2-hydroxyethyl)-3-(3-methylthiophen-2-yl)prop-2-enamide
SMILESCc1ccsc1C=CC(=O)N(CCO)CCO
InChIInChI=1S/C12H17NO3S/c1-10-4-9-17-11(10)2-3-12(16)13(5-7-14)6-8-15/h2-4,9,14-15H,5-8H2,1H3
InChIKeyUUUZFIZTTHTKCQ-UHFFFAOYSA-N
MW255.34 g/mol
LogP0.88
Rot. Bonds6

About N,N-bis(2-hydroxyethyl)-3-(3-methylthiophen-2-yl)prop-2-enamide

N,N-bis(2-hydroxyethyl)-3-(3-methylthiophen-2-yl)prop-2-enamide (PubChem CID 61233787) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is N,N-bis(2-hydroxyethyl)-3-(3-methylthiophen-2-yl)prop-2-enamide.

Molecular Properties

Compound NameN,N-bis(2-hydroxyethyl)-3-(3-methylthiophen-2-yl)prop-2-enamide
PubChem CID61233787
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC NameN,N-bis(2-hydroxyethyl)-3-(3-methylthiophen-2-yl)prop-2-enamide
SMILESCc1ccsc1C=CC(=O)N(CCO)CCO
InChIInChI=1S/C12H17NO3S/c1-10-4-9-17-11(10)2-3-12(16)13(5-7-14)6-8-15/h2-4,9,14-15H,5-8H2,1H3
InChIKeyUUUZFIZTTHTKCQ-UHFFFAOYSA-N
XLogP0.88
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 50.88
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,N-diethyl-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 60635971
(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl chloride
CID 13100384
N-[(2R)-1-hydroxypropan-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 79027874
3-[ethyl-[3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]butanoic acid
CID 76950028
N-methyl-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 76872160
(E)-N-ethyl-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 60636518
(E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 107847318
ethyl 2-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]-propan-2-ylamino]acetate
CID 61022184
2-[methyl-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzoic acid
CID 43242118
N-(1-hydroxy-2-methylbutan-2-yl)-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 77046875
N-(4-hydroxy-2-methylbutyl)-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 77112820
N-methyl-3-(3-methylthiophen-2-yl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]prop-2-enamide
CID 77045676

Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-hydroxyethyl)-3-(3-methylthiophen-2-yl)prop-2-enamide?
The IUPAC name of N,N-bis(2-hydroxyethyl)-3-(3-methylthiophen-2-yl)prop-2-enamide (CID 61233787) is N,N-bis(2-hydroxyethyl)-3-(3-methylthiophen-2-yl)prop-2-enamide.
What is the SMILES notation for N,N-bis(2-hydroxyethyl)-3-(3-methylthiophen-2-yl)prop-2-enamide?
The canonical SMILES for N,N-bis(2-hydroxyethyl)-3-(3-methylthiophen-2-yl)prop-2-enamide is Cc1ccsc1C=CC(=O)N(CCO)CCO.
What is the InChIKey of N,N-bis(2-hydroxyethyl)-3-(3-methylthiophen-2-yl)prop-2-enamide?
The InChIKey is UUUZFIZTTHTKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-10-4-9-17-11(10)2-3-12(16)13(5-7-14)6-8-15/h2-4,9,14-15H,5-8H2,1H3.
What are the key properties of N,N-bis(2-hydroxyethyl)-3-(3-methylthiophen-2-yl)prop-2-enamide?
N,N-bis(2-hydroxyethyl)-3-(3-methylthiophen-2-yl)prop-2-enamide has a molecular weight of 255.34 g/mol, XLogP of 0.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-hydroxyethyl)-3-(3-methylthiophen-2-yl)prop-2-enamide is sourced from PubChem (CID 61233787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).