N-[(5-bromothiophen-2-yl)methyl]-3-methoxypropanamide

C9H12BrNO2S — CID 62948894

IUPACN-[(5-bromothiophen-2-yl)methyl]-3-methoxypropanamide
SMILESCOCCC(=O)NCc1ccc(Br)s1
InChIInChI=1S/C9H12BrNO2S/c1-13-5-4-9(12)11-6-7-2-3-8(10)14-7/h2-3H,4-6H2,1H3,(H,11,12)
InChIKeyZTDBNBPMKCQJKC-UHFFFAOYSA-N
MW278.17 g/mol
LogP2.16
Rot. Bonds5

About N-[(5-bromothiophen-2-yl)methyl]-3-methoxypropanamide

N-[(5-bromothiophen-2-yl)methyl]-3-methoxypropanamide (PubChem CID 62948894) has the molecular formula C9H12BrNO2S and a molecular weight of 278.17 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)methyl]-3-methoxypropanamide.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)methyl]-3-methoxypropanamide
PubChem CID62948894
Molecular FormulaC9H12BrNO2S
Molecular Weight278.17 g/mol
Exact Mass276.98
IUPAC NameN-[(5-bromothiophen-2-yl)methyl]-3-methoxypropanamide
SMILESCOCCC(=O)NCc1ccc(Br)s1
InChIInChI=1S/C9H12BrNO2S/c1-13-5-4-9(12)11-6-7-2-3-8(10)14-7/h2-3H,4-6H2,1H3,(H,11,12)
InChIKeyZTDBNBPMKCQJKC-UHFFFAOYSA-N
XLogP2.16
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.17
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-3-methoxypropanamide?
The IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-3-methoxypropanamide (CID 62948894) is N-[(5-bromothiophen-2-yl)methyl]-3-methoxypropanamide.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)methyl]-3-methoxypropanamide?
The canonical SMILES for N-[(5-bromothiophen-2-yl)methyl]-3-methoxypropanamide is COCCC(=O)NCc1ccc(Br)s1.
What is the InChIKey of N-[(5-bromothiophen-2-yl)methyl]-3-methoxypropanamide?
The InChIKey is ZTDBNBPMKCQJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO2S/c1-13-5-4-9(12)11-6-7-2-3-8(10)14-7/h2-3H,4-6H2,1H3,(H,11,12).
What are the key properties of N-[(5-bromothiophen-2-yl)methyl]-3-methoxypropanamide?
N-[(5-bromothiophen-2-yl)methyl]-3-methoxypropanamide has a molecular weight of 278.17 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-2-yl)methyl]-3-methoxypropanamide is sourced from PubChem (CID 62948894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).