N-[2-(4-bromothiophen-2-yl)cyclopropyl]-3,3-dimethylbutanamide

C13H18BrNOS — CID 122651627

IUPACN-[2-(4-bromothiophen-2-yl)cyclopropyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)NC1CC1c1cc(Br)cs1
InChIInChI=1S/C13H18BrNOS/c1-13(2,3)6-12(16)15-10-5-9(10)11-4-8(14)7-17-11/h4,7,9-10H,5-6H2,1-3H3,(H,15,16)
InChIKeyMRZRUIDORKJYCE-UHFFFAOYSA-N
MW316.26 g/mol
LogP3.92
Rot. Bonds3

About N-[2-(4-bromothiophen-2-yl)cyclopropyl]-3,3-dimethylbutanamide

N-[2-(4-bromothiophen-2-yl)cyclopropyl]-3,3-dimethylbutanamide (PubChem CID 122651627) has the molecular formula C13H18BrNOS and a molecular weight of 316.26 g/mol. Its IUPAC name is N-[2-(4-bromothiophen-2-yl)cyclopropyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[2-(4-bromothiophen-2-yl)cyclopropyl]-3,3-dimethylbutanamide
PubChem CID122651627
Molecular FormulaC13H18BrNOS
Molecular Weight316.26 g/mol
Exact Mass315.03
IUPAC NameN-[2-(4-bromothiophen-2-yl)cyclopropyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)NC1CC1c1cc(Br)cs1
InChIInChI=1S/C13H18BrNOS/c1-13(2,3)6-12(16)15-10-5-9(10)11-4-8(14)7-17-11/h4,7,9-10H,5-6H2,1-3H3,(H,15,16)
InChIKeyMRZRUIDORKJYCE-UHFFFAOYSA-N
XLogP3.92
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.26
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromothiophen-2-yl)cyclopropyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[2-(4-bromothiophen-2-yl)cyclopropyl]-3,3-dimethylbutanamide (CID 122651627) is N-[2-(4-bromothiophen-2-yl)cyclopropyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[2-(4-bromothiophen-2-yl)cyclopropyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[2-(4-bromothiophen-2-yl)cyclopropyl]-3,3-dimethylbutanamide is CC(C)(C)CC(=O)NC1CC1c1cc(Br)cs1.
What is the InChIKey of N-[2-(4-bromothiophen-2-yl)cyclopropyl]-3,3-dimethylbutanamide?
The InChIKey is MRZRUIDORKJYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNOS/c1-13(2,3)6-12(16)15-10-5-9(10)11-4-8(14)7-17-11/h4,7,9-10H,5-6H2,1-3H3,(H,15,16).
What are the key properties of N-[2-(4-bromothiophen-2-yl)cyclopropyl]-3,3-dimethylbutanamide?
N-[2-(4-bromothiophen-2-yl)cyclopropyl]-3,3-dimethylbutanamide has a molecular weight of 316.26 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromothiophen-2-yl)cyclopropyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 122651627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).