N-[(5-bromothiophen-2-yl)methyl]-2-(cyclopropylmethylamino)-N-ethylacetamide

C13H19BrN2OS — CID 54869357

IUPACN-[(5-bromothiophen-2-yl)methyl]-2-(cyclopropylmethylamino)-N-ethylacetamide
SMILESCCN(Cc1ccc(Br)s1)C(=O)CNCC1CC1
InChIInChI=1S/C13H19BrN2OS/c1-2-16(9-11-5-6-12(14)18-11)13(17)8-15-7-10-3-4-10/h5-6,10,15H,2-4,7-9H2,1H3
InChIKeyJRTNSXGYXSHUAV-UHFFFAOYSA-N
MW331.28 g/mol
LogP2.86
Rot. Bonds7

About N-[(5-bromothiophen-2-yl)methyl]-2-(cyclopropylmethylamino)-N-ethylacetamide

N-[(5-bromothiophen-2-yl)methyl]-2-(cyclopropylmethylamino)-N-ethylacetamide (PubChem CID 54869357) has the molecular formula C13H19BrN2OS and a molecular weight of 331.28 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)methyl]-2-(cyclopropylmethylamino)-N-ethylacetamide.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)methyl]-2-(cyclopropylmethylamino)-N-ethylacetamide
PubChem CID54869357
Molecular FormulaC13H19BrN2OS
Molecular Weight331.28 g/mol
Exact Mass330.04
IUPAC NameN-[(5-bromothiophen-2-yl)methyl]-2-(cyclopropylmethylamino)-N-ethylacetamide
SMILESCCN(Cc1ccc(Br)s1)C(=O)CNCC1CC1
InChIInChI=1S/C13H19BrN2OS/c1-2-16(9-11-5-6-12(14)18-11)13(17)8-15-7-10-3-4-10/h5-6,10,15H,2-4,7-9H2,1H3
InChIKeyJRTNSXGYXSHUAV-UHFFFAOYSA-N
XLogP2.86
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 52.86
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]-2-(cyclopropylmethylamino)-N-ethylacetamide?
The IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-2-(cyclopropylmethylamino)-N-ethylacetamide (CID 54869357) is N-[(5-bromothiophen-2-yl)methyl]-2-(cyclopropylmethylamino)-N-ethylacetamide.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)methyl]-2-(cyclopropylmethylamino)-N-ethylacetamide?
The canonical SMILES for N-[(5-bromothiophen-2-yl)methyl]-2-(cyclopropylmethylamino)-N-ethylacetamide is CCN(Cc1ccc(Br)s1)C(=O)CNCC1CC1.
What is the InChIKey of N-[(5-bromothiophen-2-yl)methyl]-2-(cyclopropylmethylamino)-N-ethylacetamide?
The InChIKey is JRTNSXGYXSHUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2OS/c1-2-16(9-11-5-6-12(14)18-11)13(17)8-15-7-10-3-4-10/h5-6,10,15H,2-4,7-9H2,1H3.
What are the key properties of N-[(5-bromothiophen-2-yl)methyl]-2-(cyclopropylmethylamino)-N-ethylacetamide?
N-[(5-bromothiophen-2-yl)methyl]-2-(cyclopropylmethylamino)-N-ethylacetamide has a molecular weight of 331.28 g/mol, XLogP of 2.86, 7 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]-2-(cyclopropylmethylamino)-N-ethylacetamide is sourced from PubChem (CID 54869357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).