5-bromo-N-[1-[(3R)-3-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]thiophene-2-carboxamide

C12H15BrN2O3S — CID 111561729

IUPAC5-bromo-N-[1-[(3R)-3-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]thiophene-2-carboxamide
SMILESCC(NC(=O)c1ccc(Br)s1)C(=O)N1CC[C@@H](O)C1
InChIInChI=1S/C12H15BrN2O3S/c1-7(12(18)15-5-4-8(16)6-15)14-11(17)9-2-3-10(13)19-9/h2-3,7-8,16H,4-6H2,1H3,(H,14,17)/t7?,8-/m1/s1
InChIKeyIVPBUSRLDYZOAD-BRFYHDHCSA-N
MW347.23 g/mol
LogP1.22
Rot. Bonds3

About 5-bromo-N-[1-[(3R)-3-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]thiophene-2-carboxamide

5-bromo-N-[1-[(3R)-3-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]thiophene-2-carboxamide (PubChem CID 111561729) has the molecular formula C12H15BrN2O3S and a molecular weight of 347.23 g/mol. Its IUPAC name is 5-bromo-N-[1-[(3R)-3-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[1-[(3R)-3-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]thiophene-2-carboxamide
PubChem CID111561729
Molecular FormulaC12H15BrN2O3S
Molecular Weight347.23 g/mol
Exact Mass346.00
IUPAC Name5-bromo-N-[1-[(3R)-3-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]thiophene-2-carboxamide
SMILESCC(NC(=O)c1ccc(Br)s1)C(=O)N1CC[C@@H](O)C1
InChIInChI=1S/C12H15BrN2O3S/c1-7(12(18)15-5-4-8(16)6-15)14-11(17)9-2-3-10(13)19-9/h2-3,7-8,16H,4-6H2,1H3,(H,14,17)/t7?,8-/m1/s1
InChIKeyIVPBUSRLDYZOAD-BRFYHDHCSA-N
XLogP1.22
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.23
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[1-[(3R)-3-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]thiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-[1-[(3R)-3-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]thiophene-2-carboxamide (CID 111561729) is 5-bromo-N-[1-[(3R)-3-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[1-[(3R)-3-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-[1-[(3R)-3-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]thiophene-2-carboxamide is CC(NC(=O)c1ccc(Br)s1)C(=O)N1CC[C@@H](O)C1.
What is the InChIKey of 5-bromo-N-[1-[(3R)-3-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]thiophene-2-carboxamide?
The InChIKey is IVPBUSRLDYZOAD-BRFYHDHCSA-N. The full InChI is InChI=1S/C12H15BrN2O3S/c1-7(12(18)15-5-4-8(16)6-15)14-11(17)9-2-3-10(13)19-9/h2-3,7-8,16H,4-6H2,1H3,(H,14,17)/t7?,8-/m1/s1.
What are the key properties of 5-bromo-N-[1-[(3R)-3-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]thiophene-2-carboxamide?
5-bromo-N-[1-[(3R)-3-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]thiophene-2-carboxamide has a molecular weight of 347.23 g/mol, XLogP of 1.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[1-[(3R)-3-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 111561729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).