3-(5-bromothiophen-3-yl)-N-[(1-hydroxycyclobutyl)methyl]prop-2-enamide

C12H14BrNO2S — CID 111539374

IUPAC3-(5-bromothiophen-3-yl)-N-[(1-hydroxycyclobutyl)methyl]prop-2-enamide
SMILESO=C(C=Cc1csc(Br)c1)NCC1(O)CCC1
InChIInChI=1S/C12H14BrNO2S/c13-10-6-9(7-17-10)2-3-11(15)14-8-12(16)4-1-5-12/h2-3,6-7,16H,1,4-5,8H2,(H,14,15)
InChIKeyCVGNGKMESSZZGM-UHFFFAOYSA-N
MW316.22 g/mol
LogP2.56
Rot. Bonds4

About 3-(5-bromothiophen-3-yl)-N-[(1-hydroxycyclobutyl)methyl]prop-2-enamide

3-(5-bromothiophen-3-yl)-N-[(1-hydroxycyclobutyl)methyl]prop-2-enamide (PubChem CID 111539374) has the molecular formula C12H14BrNO2S and a molecular weight of 316.22 g/mol. Its IUPAC name is 3-(5-bromothiophen-3-yl)-N-[(1-hydroxycyclobutyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name3-(5-bromothiophen-3-yl)-N-[(1-hydroxycyclobutyl)methyl]prop-2-enamide
PubChem CID111539374
Molecular FormulaC12H14BrNO2S
Molecular Weight316.22 g/mol
Exact Mass314.99
IUPAC Name3-(5-bromothiophen-3-yl)-N-[(1-hydroxycyclobutyl)methyl]prop-2-enamide
SMILESO=C(C=Cc1csc(Br)c1)NCC1(O)CCC1
InChIInChI=1S/C12H14BrNO2S/c13-10-6-9(7-17-10)2-3-11(15)14-8-12(16)4-1-5-12/h2-3,6-7,16H,1,4-5,8H2,(H,14,15)
InChIKeyCVGNGKMESSZZGM-UHFFFAOYSA-N
XLogP2.56
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.22
LogP ≤ 52.56
H-Bond Donors ≤ 52
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 3-(5-bromothiophen-3-yl)-N-[(1-hydroxycyclobutyl)methyl]prop-2-enamide?
The IUPAC name of 3-(5-bromothiophen-3-yl)-N-[(1-hydroxycyclobutyl)methyl]prop-2-enamide (CID 111539374) is 3-(5-bromothiophen-3-yl)-N-[(1-hydroxycyclobutyl)methyl]prop-2-enamide.
What is the SMILES notation for 3-(5-bromothiophen-3-yl)-N-[(1-hydroxycyclobutyl)methyl]prop-2-enamide?
The canonical SMILES for 3-(5-bromothiophen-3-yl)-N-[(1-hydroxycyclobutyl)methyl]prop-2-enamide is O=C(C=Cc1csc(Br)c1)NCC1(O)CCC1.
What is the InChIKey of 3-(5-bromothiophen-3-yl)-N-[(1-hydroxycyclobutyl)methyl]prop-2-enamide?
The InChIKey is CVGNGKMESSZZGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2S/c13-10-6-9(7-17-10)2-3-11(15)14-8-12(16)4-1-5-12/h2-3,6-7,16H,1,4-5,8H2,(H,14,15).
What are the key properties of 3-(5-bromothiophen-3-yl)-N-[(1-hydroxycyclobutyl)methyl]prop-2-enamide?
3-(5-bromothiophen-3-yl)-N-[(1-hydroxycyclobutyl)methyl]prop-2-enamide has a molecular weight of 316.22 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromothiophen-3-yl)-N-[(1-hydroxycyclobutyl)methyl]prop-2-enamide is sourced from PubChem (CID 111539374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).