N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-4,5-dibromothiophene-2-carboxamide

C14H17Br2NOS — CID 98074257

IUPACN-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-4,5-dibromothiophene-2-carboxamide
SMILESC[C@@H](NC(=O)c1cc(Br)c(Br)s1)[C@H]1C[C@@H]2CC[C@@H]1C2
InChIInChI=1S/C14H17Br2NOS/c1-7(10-5-8-2-3-9(10)4-8)17-14(18)12-6-11(15)13(16)19-12/h6-10H,2-5H2,1H3,(H,17,18)/t7-,8-,9-,10-/m1/s1
InChIKeyUFQYORRGHMWTLK-ZYUZMQFOSA-N
MW407.17 g/mol
LogP4.83
Rot. Bonds3

About N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-4,5-dibromothiophene-2-carboxamide

N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-4,5-dibromothiophene-2-carboxamide (PubChem CID 98074257) has the molecular formula C14H17Br2NOS and a molecular weight of 407.17 g/mol. Its IUPAC name is N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-4,5-dibromothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-4,5-dibromothiophene-2-carboxamide
PubChem CID98074257
Molecular FormulaC14H17Br2NOS
Molecular Weight407.17 g/mol
Exact Mass404.94
IUPAC NameN-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-4,5-dibromothiophene-2-carboxamide
SMILESC[C@@H](NC(=O)c1cc(Br)c(Br)s1)[C@H]1C[C@@H]2CC[C@@H]1C2
InChIInChI=1S/C14H17Br2NOS/c1-7(10-5-8-2-3-9(10)4-8)17-14(18)12-6-11(15)13(16)19-12/h6-10H,2-5H2,1H3,(H,17,18)/t7-,8-,9-,10-/m1/s1
InChIKeyUFQYORRGHMWTLK-ZYUZMQFOSA-N
XLogP4.83
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.17
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-bromo-4-methylthiophene-2-carboxamide
CID 79997853
N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide
CID 98614377
N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]thiophene-2-carboxamide
CID 129376616
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-bromo-4-fluorobenzamide
CID 24708984
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-bromo-5-fluorobenzamide
CID 24699631
[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]urea
CID 98054797
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-bromo-3,5-dimethoxybenzamide
CID 43021469
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-bromo-5-methoxybenzamide
CID 98307224
4,5-dibromo-N-(dicyclopropylmethyl)thiophene-2-carboxamide
CID 31030719
N-[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-bromofuran-2-carboxamide
CID 1292970
5-N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-methylpyrazole-3,5-dicarboxamide
CID 124825401
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-bromofuran-2-carboxamide
CID 2932972

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-4,5-dibromothiophene-2-carboxamide?
The IUPAC name of N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-4,5-dibromothiophene-2-carboxamide (CID 98074257) is N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-4,5-dibromothiophene-2-carboxamide.
What is the SMILES notation for N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-4,5-dibromothiophene-2-carboxamide?
The canonical SMILES for N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-4,5-dibromothiophene-2-carboxamide is C[C@@H](NC(=O)c1cc(Br)c(Br)s1)[C@H]1C[C@@H]2CC[C@@H]1C2.
What is the InChIKey of N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-4,5-dibromothiophene-2-carboxamide?
The InChIKey is UFQYORRGHMWTLK-ZYUZMQFOSA-N. The full InChI is InChI=1S/C14H17Br2NOS/c1-7(10-5-8-2-3-9(10)4-8)17-14(18)12-6-11(15)13(16)19-12/h6-10H,2-5H2,1H3,(H,17,18)/t7-,8-,9-,10-/m1/s1.
What are the key properties of N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-4,5-dibromothiophene-2-carboxamide?
N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-4,5-dibromothiophene-2-carboxamide has a molecular weight of 407.17 g/mol, XLogP of 4.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-4,5-dibromothiophene-2-carboxamide is sourced from PubChem (CID 98074257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).