3-(dimethylamino)-1-thiophen-3-ylbut-2-en-1-one

C10H13NOS — CID 2764349

IUPAC3-(dimethylamino)-1-thiophen-3-ylbut-2-en-1-one
SMILESCC(=CC(=O)c1ccsc1)N(C)C
InChIInChI=1S/C10H13NOS/c1-8(11(2)3)6-10(12)9-4-5-13-7-9/h4-7H,1-3H3
InChIKeyNTUFEJJCKPNJNP-UHFFFAOYSA-N
MW195.29 g/mol
LogP2.40
Rot. Bonds3

About 3-(dimethylamino)-1-thiophen-3-ylbut-2-en-1-one

3-(dimethylamino)-1-thiophen-3-ylbut-2-en-1-one (PubChem CID 2764349) has the molecular formula C10H13NOS and a molecular weight of 195.29 g/mol. Its IUPAC name is 3-(dimethylamino)-1-thiophen-3-ylbut-2-en-1-one.

Molecular Properties

Compound Name3-(dimethylamino)-1-thiophen-3-ylbut-2-en-1-one
PubChem CID2764349
Molecular FormulaC10H13NOS
Molecular Weight195.29 g/mol
Exact Mass195.07
IUPAC Name3-(dimethylamino)-1-thiophen-3-ylbut-2-en-1-one
SMILESCC(=CC(=O)c1ccsc1)N(C)C
InChIInChI=1S/C10H13NOS/c1-8(11(2)3)6-10(12)9-4-5-13-7-9/h4-7H,1-3H3
InChIKeyNTUFEJJCKPNJNP-UHFFFAOYSA-N
XLogP2.40
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.29
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(dimethylamino)-1-phenylbut-2-en-1-one
CID 11019632
3-(dimethylamino)-1-(4-methylphenyl)but-2-en-1-one
CID 53395942
(Z)-3-[4-(dimethylamino)anilino]-1-thiophen-3-ylprop-2-en-1-one
CID 58582608
(E)-3-(ethylamino)-1-thiophen-3-ylprop-2-en-1-one
CID 23591192
3-ethoxy-1-thiophen-3-ylprop-2-en-1-one
CID 76951467
2-methyl-1-thiophen-3-ylprop-2-en-1-one
CID 69300570
(Z)-3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]but-2-en-1-one
CID 67946359
(2E,4Z)-5-bromo-4-phenyl-1-thiophen-3-ylhexa-2,4-dien-1-one
CID 137446500
N,N-di(propan-2-yl)thiophene-3-carboxamide
CID 50896326
N,N-dimethylthiophene-3-carboximidamide
CID 63181251
3-(1-chloro-2-iodoethenyl)thiophene
CID 175317820
N-[2-(thiophene-3-carbonylamino)ethyl]thiophene-3-carboxamide
CID 101004058

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-1-thiophen-3-ylbut-2-en-1-one?
The IUPAC name of 3-(dimethylamino)-1-thiophen-3-ylbut-2-en-1-one (CID 2764349) is 3-(dimethylamino)-1-thiophen-3-ylbut-2-en-1-one.
What is the SMILES notation for 3-(dimethylamino)-1-thiophen-3-ylbut-2-en-1-one?
The canonical SMILES for 3-(dimethylamino)-1-thiophen-3-ylbut-2-en-1-one is CC(=CC(=O)c1ccsc1)N(C)C.
What is the InChIKey of 3-(dimethylamino)-1-thiophen-3-ylbut-2-en-1-one?
The InChIKey is NTUFEJJCKPNJNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NOS/c1-8(11(2)3)6-10(12)9-4-5-13-7-9/h4-7H,1-3H3.
What are the key properties of 3-(dimethylamino)-1-thiophen-3-ylbut-2-en-1-one?
3-(dimethylamino)-1-thiophen-3-ylbut-2-en-1-one has a molecular weight of 195.29 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-1-thiophen-3-ylbut-2-en-1-one is sourced from PubChem (CID 2764349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).