5-bromo-N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]thiophene-2-carboxamide

C16H17BrN2OS — CID 35201071

IUPAC5-bromo-N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]thiophene-2-carboxamide
SMILESO=C(NC[C@@H]1CCN(c2ccccc2)C1)c1ccc(Br)s1
InChIInChI=1S/C16H17BrN2OS/c17-15-7-6-14(21-15)16(20)18-10-12-8-9-19(11-12)13-4-2-1-3-5-13/h1-7,12H,8-11H2,(H,18,20)/t12-/m0/s1
InChIKeyYZOHZBCTPBIBND-LBPRGKRZSA-N
MW365.30 g/mol
LogP3.77
Rot. Bonds4

About 5-bromo-N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]thiophene-2-carboxamide

5-bromo-N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]thiophene-2-carboxamide (PubChem CID 35201071) has the molecular formula C16H17BrN2OS and a molecular weight of 365.30 g/mol. Its IUPAC name is 5-bromo-N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]thiophene-2-carboxamide
PubChem CID35201071
Molecular FormulaC16H17BrN2OS
Molecular Weight365.30 g/mol
Exact Mass364.02
IUPAC Name5-bromo-N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]thiophene-2-carboxamide
SMILESO=C(NC[C@@H]1CCN(c2ccccc2)C1)c1ccc(Br)s1
InChIInChI=1S/C16H17BrN2OS/c17-15-7-6-14(21-15)16(20)18-10-12-8-9-19(11-12)13-4-2-1-3-5-13/h1-7,12H,8-11H2,(H,18,20)/t12-/m0/s1
InChIKeyYZOHZBCTPBIBND-LBPRGKRZSA-N
XLogP3.77
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.30
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4,5-dimethyl-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]thiophene-2-carboxamide
CID 38442776
5-bromo-N-[(1-ethylpyrrolidin-3-yl)methyl]thiophene-2-carboxamide
CID 61077226
2-chloro-N-[(1-phenylpyrrolidin-3-yl)methyl]benzamide
CID 42957578
5-chloro-N-[[1-[4-(2-oxo-1-pyridinyl)phenyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide
CID 58748157
2-bromo-4-fluoro-N-[(1-phenylpyrrolidin-3-yl)methyl]benzamide
CID 55621618
5-bromo-3-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]furan-2-carboxamide
CID 47055377
5-bromo-N-(cyclobutylmethyl)thiophene-2-carboxamide
CID 33372780
1-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]urea
CID 20827758
3-fluoro-N-[(1-phenylpyrrolidin-3-yl)methyl]benzamide
CID 42957565
N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 38442601
1-phenyl-N-[(1-phenylpyrrolidin-3-yl)methyl]triazole-4-carboxamide
CID 43071245
2-oxo-N-[(1-phenylpyrrolidin-3-yl)methyl]-1H-pyridine-3-carboxamide
CID 46403357

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]thiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]thiophene-2-carboxamide (CID 35201071) is 5-bromo-N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]thiophene-2-carboxamide is O=C(NC[C@@H]1CCN(c2ccccc2)C1)c1ccc(Br)s1.
What is the InChIKey of 5-bromo-N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]thiophene-2-carboxamide?
The InChIKey is YZOHZBCTPBIBND-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H17BrN2OS/c17-15-7-6-14(21-15)16(20)18-10-12-8-9-19(11-12)13-4-2-1-3-5-13/h1-7,12H,8-11H2,(H,18,20)/t12-/m0/s1.
What are the key properties of 5-bromo-N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]thiophene-2-carboxamide?
5-bromo-N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]thiophene-2-carboxamide has a molecular weight of 365.30 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 35201071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).