5-bromo-4-methyl-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]thiophene-2-carboxamide

C12H17BrN2OS — CID 104955216

IUPAC5-bromo-4-methyl-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]thiophene-2-carboxamide
SMILESCc1cc(C(=O)NCC[C@@H]2CCCN2)sc1Br
InChIInChI=1S/C12H17BrN2OS/c1-8-7-10(17-11(8)13)12(16)15-6-4-9-3-2-5-14-9/h7,9,14H,2-6H2,1H3,(H,15,16)/t9-/m0/s1
InChIKeyVLCHQZANMKXRLG-VIFPVBQESA-N
MW317.25 g/mol
LogP2.69
Rot. Bonds4

About 5-bromo-4-methyl-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]thiophene-2-carboxamide

5-bromo-4-methyl-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]thiophene-2-carboxamide (PubChem CID 104955216) has the molecular formula C12H17BrN2OS and a molecular weight of 317.25 g/mol. Its IUPAC name is 5-bromo-4-methyl-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-4-methyl-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]thiophene-2-carboxamide
PubChem CID104955216
Molecular FormulaC12H17BrN2OS
Molecular Weight317.25 g/mol
Exact Mass316.02
IUPAC Name5-bromo-4-methyl-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]thiophene-2-carboxamide
SMILESCc1cc(C(=O)NCC[C@@H]2CCCN2)sc1Br
InChIInChI=1S/C12H17BrN2OS/c1-8-7-10(17-11(8)13)12(16)15-6-4-9-3-2-5-14-9/h7,9,14H,2-6H2,1H3,(H,15,16)/t9-/m0/s1
InChIKeyVLCHQZANMKXRLG-VIFPVBQESA-N
XLogP2.69
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.25
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-4-methyl-N-(2-pyrrolidin-2-ylethyl)benzamide
CID 114793684
2,5-dimethyl-N-(2-pyrrolidin-2-ylethyl)benzamide
CID 114793749
2-bromo-4-methyl-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzamide
CID 104971649
5-bromo-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]thiophene-3-carboxamide
CID 105057853
5-bromo-4-methyl-N-(2-piperidin-4-yloxyethyl)thiophene-2-carboxamide
CID 79990881
5-bromo-N-butyl-4-methyl-N-(pyrrolidin-2-ylmethyl)thiophene-2-carboxamide
CID 106612185
4,5-dibromo-N-(piperidin-2-ylmethyl)thiophene-2-carboxamide
CID 80537490
5-bromo-4-methyl-N-(2-piperidin-1-ylethyl)thiophene-2-carboxamide
CID 79965307
5-bromo-4-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]thiophene-2-carboxamide
CID 79964784
6-methyl-4-oxo-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]-1H-pyridine-3-carboxamide
CID 104955353
5-fluoro-2-methyl-N-(2-pyrrolidin-2-ylethyl)benzamide
CID 114793819
5-bromo-4-methyl-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide
CID 103866666

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-methyl-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]thiophene-2-carboxamide?
The IUPAC name of 5-bromo-4-methyl-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]thiophene-2-carboxamide (CID 104955216) is 5-bromo-4-methyl-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-4-methyl-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]thiophene-2-carboxamide?
The canonical SMILES for 5-bromo-4-methyl-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]thiophene-2-carboxamide is Cc1cc(C(=O)NCC[C@@H]2CCCN2)sc1Br.
What is the InChIKey of 5-bromo-4-methyl-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]thiophene-2-carboxamide?
The InChIKey is VLCHQZANMKXRLG-VIFPVBQESA-N. The full InChI is InChI=1S/C12H17BrN2OS/c1-8-7-10(17-11(8)13)12(16)15-6-4-9-3-2-5-14-9/h7,9,14H,2-6H2,1H3,(H,15,16)/t9-/m0/s1.
What are the key properties of 5-bromo-4-methyl-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]thiophene-2-carboxamide?
5-bromo-4-methyl-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]thiophene-2-carboxamide has a molecular weight of 317.25 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-methyl-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 104955216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).