N-[1-[1-(3-bromophenyl)ethylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide

C16H17BrN2O2S — CID 43059234

IUPACN-[1-[1-(3-bromophenyl)ethylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide
SMILESCC(NC(=O)c1cccs1)C(=O)NC(C)c1cccc(Br)c1
InChIInChI=1S/C16H17BrN2O2S/c1-10(12-5-3-6-13(17)9-12)18-15(20)11(2)19-16(21)14-7-4-8-22-14/h3-11H,1-2H3,(H,18,20)(H,19,21)
InChIKeyCGJCDFVLCOLWGC-UHFFFAOYSA-N
MW381.30 g/mol
LogP3.51
Rot. Bonds5

About N-[1-[1-(3-bromophenyl)ethylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide

N-[1-[1-(3-bromophenyl)ethylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide (PubChem CID 43059234) has the molecular formula C16H17BrN2O2S and a molecular weight of 381.30 g/mol. Its IUPAC name is N-[1-[1-(3-bromophenyl)ethylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[1-(3-bromophenyl)ethylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide
PubChem CID43059234
Molecular FormulaC16H17BrN2O2S
Molecular Weight381.30 g/mol
Exact Mass380.02
IUPAC NameN-[1-[1-(3-bromophenyl)ethylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide
SMILESCC(NC(=O)c1cccs1)C(=O)NC(C)c1cccc(Br)c1
InChIInChI=1S/C16H17BrN2O2S/c1-10(12-5-3-6-13(17)9-12)18-15(20)11(2)19-16(21)14-7-4-8-22-14/h3-11H,1-2H3,(H,18,20)(H,19,21)
InChIKeyCGJCDFVLCOLWGC-UHFFFAOYSA-N
XLogP3.51
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.30
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-[1-[3-(difluoromethoxy)phenyl]ethylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 46476899
(2S)-2-acetamido-N-[(1R)-1-(3-bromophenyl)ethyl]propanamide
CID 94823421
N-[(1R)-2-amino-1-(3-bromophenyl)-2-oxoethyl]thiophene-2-carboxamide
CID 94829119
N-[1-[1-[4-(carbamoylamino)phenyl]ethylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 55703165
N-[(1S)-1-(3-chlorophenyl)ethyl]thiophene-2-carboxamide
CID 26908057
N-[1-(3-bromophenyl)ethyl]-2-methylpropanamide
CID 55029103
N-[1-[1-(4-bromophenyl)propylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 51299263
2-amino-N-[1-(3-bromophenyl)ethyl]propanamide;hydrochloride
CID 119285491
(2S)-2-amino-N-[(1R)-1-(3-bromophenyl)ethyl]-2-phenylacetamide
CID 104898206
N-[1-[[(4-bromophenyl)-cyclobutylmethyl]amino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 55978681
(2S)-3-methyl-2-[2-(thiophene-2-carbonylamino)propanoylamino]butanoic acid
CID 61137613
(2S)-2-amino-N-[1-(3-bromophenyl)ethyl]butanamide
CID 79025388

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(3-bromophenyl)ethylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[1-[1-(3-bromophenyl)ethylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide (CID 43059234) is N-[1-[1-(3-bromophenyl)ethylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[1-[1-(3-bromophenyl)ethylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[1-[1-(3-bromophenyl)ethylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide is CC(NC(=O)c1cccs1)C(=O)NC(C)c1cccc(Br)c1.
What is the InChIKey of N-[1-[1-(3-bromophenyl)ethylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide?
The InChIKey is CGJCDFVLCOLWGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O2S/c1-10(12-5-3-6-13(17)9-12)18-15(20)11(2)19-16(21)14-7-4-8-22-14/h3-11H,1-2H3,(H,18,20)(H,19,21).
What are the key properties of N-[1-[1-(3-bromophenyl)ethylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide?
N-[1-[1-(3-bromophenyl)ethylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide has a molecular weight of 381.30 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-(3-bromophenyl)ethylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 43059234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).