3-bromo-N-[(3R)-1-[(1S,2R)-2-methylcyclopropyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide

C13H15BrN2O2S — CID 96568822

IUPAC3-bromo-N-[(3R)-1-[(1S,2R)-2-methylcyclopropyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide
SMILESC[C@@H]1C[C@@H]1N1C[C@H](NC(=O)c2sccc2Br)CC1=O
InChIInChI=1S/C13H15BrN2O2S/c1-7-4-10(7)16-6-8(5-11(16)17)15-13(18)12-9(14)2-3-19-12/h2-3,7-8,10H,4-6H2,1H3,(H,15,18)/t7-,8-,10+/m1/s1
InChIKeyFLMLOHAQWZDIQP-MRTMQBJTSA-N
MW343.25 g/mol
LogP2.25
Rot. Bonds3

About 3-bromo-N-[(3R)-1-[(1S,2R)-2-methylcyclopropyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide

3-bromo-N-[(3R)-1-[(1S,2R)-2-methylcyclopropyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide (PubChem CID 96568822) has the molecular formula C13H15BrN2O2S and a molecular weight of 343.25 g/mol. Its IUPAC name is 3-bromo-N-[(3R)-1-[(1S,2R)-2-methylcyclopropyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-bromo-N-[(3R)-1-[(1S,2R)-2-methylcyclopropyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide
PubChem CID96568822
Molecular FormulaC13H15BrN2O2S
Molecular Weight343.25 g/mol
Exact Mass342.00
IUPAC Name3-bromo-N-[(3R)-1-[(1S,2R)-2-methylcyclopropyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide
SMILESC[C@@H]1C[C@@H]1N1C[C@H](NC(=O)c2sccc2Br)CC1=O
InChIInChI=1S/C13H15BrN2O2S/c1-7-4-10(7)16-6-8(5-11(16)17)15-13(18)12-9(14)2-3-19-12/h2-3,7-8,10H,4-6H2,1H3,(H,15,18)/t7-,8-,10+/m1/s1
InChIKeyFLMLOHAQWZDIQP-MRTMQBJTSA-N
XLogP2.25
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.25
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(3R)-1-[(1S,2R)-2-methylcyclopropyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide?
The IUPAC name of 3-bromo-N-[(3R)-1-[(1S,2R)-2-methylcyclopropyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide (CID 96568822) is 3-bromo-N-[(3R)-1-[(1S,2R)-2-methylcyclopropyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide.
What is the SMILES notation for 3-bromo-N-[(3R)-1-[(1S,2R)-2-methylcyclopropyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide?
The canonical SMILES for 3-bromo-N-[(3R)-1-[(1S,2R)-2-methylcyclopropyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide is C[C@@H]1C[C@@H]1N1C[C@H](NC(=O)c2sccc2Br)CC1=O.
What is the InChIKey of 3-bromo-N-[(3R)-1-[(1S,2R)-2-methylcyclopropyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide?
The InChIKey is FLMLOHAQWZDIQP-MRTMQBJTSA-N. The full InChI is InChI=1S/C13H15BrN2O2S/c1-7-4-10(7)16-6-8(5-11(16)17)15-13(18)12-9(14)2-3-19-12/h2-3,7-8,10H,4-6H2,1H3,(H,15,18)/t7-,8-,10+/m1/s1.
What are the key properties of 3-bromo-N-[(3R)-1-[(1S,2R)-2-methylcyclopropyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide?
3-bromo-N-[(3R)-1-[(1S,2R)-2-methylcyclopropyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide has a molecular weight of 343.25 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(3R)-1-[(1S,2R)-2-methylcyclopropyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 96568822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).