2-bromothiophene;N,N-di(propan-2-yl)-3-thiophen-2-ylprop-2-enamide

C17H22BrNOS2 — CID 160651541

IUPAC2-bromothiophene;N,N-di(propan-2-yl)-3-thiophen-2-ylprop-2-enamide
SMILESBrc1cccs1.CC(C)N(C(=O)C=Cc1cccs1)C(C)C
InChIInChI=1S/C13H19NOS.C4H3BrS/c1-10(2)14(11(3)4)13(15)8-7-12-6-5-9-16-12;5-4-2-1-3-6-4/h5-11H,1-4H3;1-3H
InChIKeyRKMINRRVKFFUJD-UHFFFAOYSA-N
MW400.41 g/mol
LogP5.92
Rot. Bonds4

About 2-bromothiophene;N,N-di(propan-2-yl)-3-thiophen-2-ylprop-2-enamide

2-bromothiophene;N,N-di(propan-2-yl)-3-thiophen-2-ylprop-2-enamide (PubChem CID 160651541) has the molecular formula C17H22BrNOS2 and a molecular weight of 400.41 g/mol. Its IUPAC name is 2-bromothiophene;N,N-di(propan-2-yl)-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound Name2-bromothiophene;N,N-di(propan-2-yl)-3-thiophen-2-ylprop-2-enamide
PubChem CID160651541
Molecular FormulaC17H22BrNOS2
Molecular Weight400.41 g/mol
Exact Mass399.03
IUPAC Name2-bromothiophene;N,N-di(propan-2-yl)-3-thiophen-2-ylprop-2-enamide
SMILESBrc1cccs1.CC(C)N(C(=O)C=Cc1cccs1)C(C)C
InChIInChI=1S/C13H19NOS.C4H3BrS/c1-10(2)14(11(3)4)13(15)8-7-12-6-5-9-16-12;5-4-2-1-3-6-4/h5-11H,1-4H3;1-3H
InChIKeyRKMINRRVKFFUJD-UHFFFAOYSA-N
XLogP5.92
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.41
LogP ≤ 55.92
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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Frequently Asked Questions

What is the IUPAC name of 2-bromothiophene;N,N-di(propan-2-yl)-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of 2-bromothiophene;N,N-di(propan-2-yl)-3-thiophen-2-ylprop-2-enamide (CID 160651541) is 2-bromothiophene;N,N-di(propan-2-yl)-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for 2-bromothiophene;N,N-di(propan-2-yl)-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for 2-bromothiophene;N,N-di(propan-2-yl)-3-thiophen-2-ylprop-2-enamide is Brc1cccs1.CC(C)N(C(=O)C=Cc1cccs1)C(C)C.
What is the InChIKey of 2-bromothiophene;N,N-di(propan-2-yl)-3-thiophen-2-ylprop-2-enamide?
The InChIKey is RKMINRRVKFFUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NOS.C4H3BrS/c1-10(2)14(11(3)4)13(15)8-7-12-6-5-9-16-12;5-4-2-1-3-6-4/h5-11H,1-4H3;1-3H.
What are the key properties of 2-bromothiophene;N,N-di(propan-2-yl)-3-thiophen-2-ylprop-2-enamide?
2-bromothiophene;N,N-di(propan-2-yl)-3-thiophen-2-ylprop-2-enamide has a molecular weight of 400.41 g/mol, XLogP of 5.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromothiophene;N,N-di(propan-2-yl)-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 160651541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).