5-bromo-4-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid

C13H16BrF3N2O3S — CID 131728401

IUPAC5-bromo-4-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(C(=O)NC[C@H]2CCNC2)sc1Br.O=C(O)C(F)(F)F
InChIInChI=1S/C11H15BrN2OS.C2HF3O2/c1-7-4-9(16-10(7)12)11(15)14-6-8-2-3-13-5-8;3-2(4,5)1(6)7/h4,8,13H,2-3,5-6H2,1H3,(H,14,15);(H,6,7)/t8-;/m0./s1
InChIKeyBQAKDUAGZWSRDZ-QRPNPIFTSA-N
MW417.25 g/mol
LogP2.79
Rot. Bonds3

About 5-bromo-4-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid

5-bromo-4-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 131728401) has the molecular formula C13H16BrF3N2O3S and a molecular weight of 417.25 g/mol. Its IUPAC name is 5-bromo-4-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-bromo-4-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID131728401
Molecular FormulaC13H16BrF3N2O3S
Molecular Weight417.25 g/mol
Exact Mass416.00
IUPAC Name5-bromo-4-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(C(=O)NC[C@H]2CCNC2)sc1Br.O=C(O)C(F)(F)F
InChIInChI=1S/C11H15BrN2OS.C2HF3O2/c1-7-4-9(16-10(7)12)11(15)14-6-8-2-3-13-5-8;3-2(4,5)1(6)7/h4,8,13H,2-3,5-6H2,1H3,(H,14,15);(H,6,7)/t8-;/m0./s1
InChIKeyBQAKDUAGZWSRDZ-QRPNPIFTSA-N
XLogP2.79
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.25
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-bromo-4-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (CID 131728401) is 5-bromo-4-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-bromo-4-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-bromo-4-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is Cc1cc(C(=O)NC[C@H]2CCNC2)sc1Br.O=C(O)C(F)(F)F.
What is the InChIKey of 5-bromo-4-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is BQAKDUAGZWSRDZ-QRPNPIFTSA-N. The full InChI is InChI=1S/C11H15BrN2OS.C2HF3O2/c1-7-4-9(16-10(7)12)11(15)14-6-8-2-3-13-5-8;3-2(4,5)1(6)7/h4,8,13H,2-3,5-6H2,1H3,(H,14,15);(H,6,7)/t8-;/m0./s1.
What are the key properties of 5-bromo-4-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
5-bromo-4-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 417.25 g/mol, XLogP of 2.79, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 131728401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).