(E)-N,N-diethyl-3-(3-methylthiophen-2-yl)prop-2-enamide

C12H17NOS — CID 60635971

IUPAC(E)-N,N-diethyl-3-(3-methylthiophen-2-yl)prop-2-enamide
SMILESCCN(CC)C(=O)/C=C/c1sccc1C
InChIInChI=1S/C12H17NOS/c1-4-13(5-2)12(14)7-6-11-10(3)8-9-15-11/h6-9H,4-5H2,1-3H3/b7-6+
InChIKeyMDRXSLFTLQAQIB-VOTSOKGWSA-N
MW223.34 g/mol
LogP2.94
Rot. Bonds4

About (E)-N,N-diethyl-3-(3-methylthiophen-2-yl)prop-2-enamide

(E)-N,N-diethyl-3-(3-methylthiophen-2-yl)prop-2-enamide (PubChem CID 60635971) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is (E)-N,N-diethyl-3-(3-methylthiophen-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N,N-diethyl-3-(3-methylthiophen-2-yl)prop-2-enamide
PubChem CID60635971
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC Name(E)-N,N-diethyl-3-(3-methylthiophen-2-yl)prop-2-enamide
SMILESCCN(CC)C(=O)/C=C/c1sccc1C
InChIInChI=1S/C12H17NOS/c1-4-13(5-2)12(14)7-6-11-10(3)8-9-15-11/h6-9H,4-5H2,1-3H3/b7-6+
InChIKeyMDRXSLFTLQAQIB-VOTSOKGWSA-N
XLogP2.94
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,N-bis(2-hydroxyethyl)-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 61233787
3-[ethyl-[3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]butanoic acid
CID 76950028
(E)-N-ethyl-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 60636518
(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl chloride
CID 13100384
ethyl 2-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]-propan-2-ylamino]acetate
CID 61022184
N-methyl-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 76872160
N-[(2R)-1-hydroxypropan-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 79027874
N-(1-hydroxy-2-methylbutan-2-yl)-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 77046875
2-[methyl-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzoic acid
CID 43242118
(E)-N-(2-ethylbutyl)-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 113232022
N-methyl-3-(3-methylthiophen-2-yl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]prop-2-enamide
CID 77045676
(E)-N-[(2S)-1-hydroxybutan-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 104981086

Frequently Asked Questions

What is the IUPAC name of (E)-N,N-diethyl-3-(3-methylthiophen-2-yl)prop-2-enamide?
The IUPAC name of (E)-N,N-diethyl-3-(3-methylthiophen-2-yl)prop-2-enamide (CID 60635971) is (E)-N,N-diethyl-3-(3-methylthiophen-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N,N-diethyl-3-(3-methylthiophen-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N,N-diethyl-3-(3-methylthiophen-2-yl)prop-2-enamide is CCN(CC)C(=O)/C=C/c1sccc1C.
What is the InChIKey of (E)-N,N-diethyl-3-(3-methylthiophen-2-yl)prop-2-enamide?
The InChIKey is MDRXSLFTLQAQIB-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H17NOS/c1-4-13(5-2)12(14)7-6-11-10(3)8-9-15-11/h6-9H,4-5H2,1-3H3/b7-6+.
What are the key properties of (E)-N,N-diethyl-3-(3-methylthiophen-2-yl)prop-2-enamide?
(E)-N,N-diethyl-3-(3-methylthiophen-2-yl)prop-2-enamide has a molecular weight of 223.34 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N,N-diethyl-3-(3-methylthiophen-2-yl)prop-2-enamide is sourced from PubChem (CID 60635971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).