3-bromo-N-[(2R,4S)-4-methylhexan-2-yl]thiophene-2-carboxamide

C12H18BrNOS — CID 97053965

IUPAC3-bromo-N-[(2R,4S)-4-methylhexan-2-yl]thiophene-2-carboxamide
SMILESCC[C@H](C)C[C@@H](C)NC(=O)c1sccc1Br
InChIInChI=1S/C12H18BrNOS/c1-4-8(2)7-9(3)14-12(15)11-10(13)5-6-16-11/h5-6,8-9H,4,7H2,1-3H3,(H,14,15)/t8-,9+/m0/s1
InChIKeyBPQHKMWNERHHIA-DTWKUNHWSA-N
MW304.25 g/mol
LogP4.07
Rot. Bonds5

About 3-bromo-N-[(2R,4S)-4-methylhexan-2-yl]thiophene-2-carboxamide

3-bromo-N-[(2R,4S)-4-methylhexan-2-yl]thiophene-2-carboxamide (PubChem CID 97053965) has the molecular formula C12H18BrNOS and a molecular weight of 304.25 g/mol. Its IUPAC name is 3-bromo-N-[(2R,4S)-4-methylhexan-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-bromo-N-[(2R,4S)-4-methylhexan-2-yl]thiophene-2-carboxamide
PubChem CID97053965
Molecular FormulaC12H18BrNOS
Molecular Weight304.25 g/mol
Exact Mass303.03
IUPAC Name3-bromo-N-[(2R,4S)-4-methylhexan-2-yl]thiophene-2-carboxamide
SMILESCC[C@H](C)C[C@@H](C)NC(=O)c1sccc1Br
InChIInChI=1S/C12H18BrNOS/c1-4-8(2)7-9(3)14-12(15)11-10(13)5-6-16-11/h5-6,8-9H,4,7H2,1-3H3,(H,14,15)/t8-,9+/m0/s1
InChIKeyBPQHKMWNERHHIA-DTWKUNHWSA-N
XLogP4.07
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.25
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-N-[(2S,4R)-4-methylhexan-2-yl]thiophene-2-carboxamide
CID 97053966
N-(1-aminobutan-2-yl)-3-bromothiophene-2-carboxamide
CID 65193512
methyl 2-[(3-bromothiophene-2-carbonyl)amino]-4-methylpentanoate
CID 47234037
3-bromo-N-[(2S)-2-(dimethylamino)propyl]thiophene-2-carboxamide
CID 94156069
3-bromo-N-[1-(4-methylphenyl)ethyl]thiophene-2-carboxamide
CID 47234202
3-bromo-N-(1-chloro-4-methylpentan-3-yl)thiophene-2-carboxamide
CID 106354869
3-bromo-N-[1-(5-ethyl-1,3-thiazol-2-yl)ethyl]thiophene-2-carboxamide
CID 112696811
3-bromo-N-[(2R)-2-hydroxypropyl]thiophene-2-carboxamide
CID 83031856
3-bromo-N-propylthiophene-2-carboxamide
CID 58831720
3-bromo-N-(2,3-dimethylbutyl)thiophene-2-carboxamide
CID 64596699
3-bromo-N-(4-bromo-2-methylbutyl)thiophene-2-carboxamide
CID 114316813
2-[[(3-bromothiophene-2-carbonyl)amino]methyl]butanoic acid
CID 65218001

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(2R,4S)-4-methylhexan-2-yl]thiophene-2-carboxamide?
The IUPAC name of 3-bromo-N-[(2R,4S)-4-methylhexan-2-yl]thiophene-2-carboxamide (CID 97053965) is 3-bromo-N-[(2R,4S)-4-methylhexan-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for 3-bromo-N-[(2R,4S)-4-methylhexan-2-yl]thiophene-2-carboxamide?
The canonical SMILES for 3-bromo-N-[(2R,4S)-4-methylhexan-2-yl]thiophene-2-carboxamide is CC[C@H](C)C[C@@H](C)NC(=O)c1sccc1Br.
What is the InChIKey of 3-bromo-N-[(2R,4S)-4-methylhexan-2-yl]thiophene-2-carboxamide?
The InChIKey is BPQHKMWNERHHIA-DTWKUNHWSA-N. The full InChI is InChI=1S/C12H18BrNOS/c1-4-8(2)7-9(3)14-12(15)11-10(13)5-6-16-11/h5-6,8-9H,4,7H2,1-3H3,(H,14,15)/t8-,9+/m0/s1.
What are the key properties of 3-bromo-N-[(2R,4S)-4-methylhexan-2-yl]thiophene-2-carboxamide?
3-bromo-N-[(2R,4S)-4-methylhexan-2-yl]thiophene-2-carboxamide has a molecular weight of 304.25 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(2R,4S)-4-methylhexan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 97053965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).