N-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-5-bromothiophene-3-carboxamide

C16H15BrN2OS — CID 107964055

IUPACN-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-5-bromothiophene-3-carboxamide
SMILESCCc1cc(C#CCN)ccc1NC(=O)c1csc(Br)c1
InChIInChI=1S/C16H15BrN2OS/c1-2-12-8-11(4-3-7-18)5-6-14(12)19-16(20)13-9-15(17)21-10-13/h5-6,8-10H,2,7,18H2,1H3,(H,19,20)
InChIKeyMRRNDIMHBYYYRB-UHFFFAOYSA-N
MW363.28 g/mol
LogP3.64
Rot. Bonds3

About N-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-5-bromothiophene-3-carboxamide

N-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-5-bromothiophene-3-carboxamide (PubChem CID 107964055) has the molecular formula C16H15BrN2OS and a molecular weight of 363.28 g/mol. Its IUPAC name is N-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-5-bromothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-5-bromothiophene-3-carboxamide
PubChem CID107964055
Molecular FormulaC16H15BrN2OS
Molecular Weight363.28 g/mol
Exact Mass362.01
IUPAC NameN-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-5-bromothiophene-3-carboxamide
SMILESCCc1cc(C#CCN)ccc1NC(=O)c1csc(Br)c1
InChIInChI=1S/C16H15BrN2OS/c1-2-12-8-11(4-3-7-18)5-6-14(12)19-16(20)13-9-15(17)21-10-13/h5-6,8-10H,2,7,18H2,1H3,(H,19,20)
InChIKeyMRRNDIMHBYYYRB-UHFFFAOYSA-N
XLogP3.64
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.28
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-(3-aminoprop-1-ynyl)phenyl]-5-bromothiophene-3-carboxamide
CID 107963980
N-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]furan-3-carboxamide
CID 81292862
N-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-2-methylpropanamide
CID 81292122
N-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-3-methoxypropanamide
CID 81292865
N-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-2-methylbutanamide
CID 81292346
N-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-4-methylthiadiazole-5-carboxamide
CID 81288310
N-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]pentanamide
CID 81292452
1-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-3-propylurea
CID 81287127
N-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-2-chlorofuran-3-carboxamide
CID 106688777
N-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-4-methyl-1,2-oxazole-5-carboxamide
CID 81288540
N-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-3-methylimidazole-4-carboxamide
CID 103511844
N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-5-bromothiophene-3-carboxamide
CID 107964035

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-5-bromothiophene-3-carboxamide?
The IUPAC name of N-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-5-bromothiophene-3-carboxamide (CID 107964055) is N-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-5-bromothiophene-3-carboxamide.
What is the SMILES notation for N-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-5-bromothiophene-3-carboxamide?
The canonical SMILES for N-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-5-bromothiophene-3-carboxamide is CCc1cc(C#CCN)ccc1NC(=O)c1csc(Br)c1.
What is the InChIKey of N-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-5-bromothiophene-3-carboxamide?
The InChIKey is MRRNDIMHBYYYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2OS/c1-2-12-8-11(4-3-7-18)5-6-14(12)19-16(20)13-9-15(17)21-10-13/h5-6,8-10H,2,7,18H2,1H3,(H,19,20).
What are the key properties of N-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-5-bromothiophene-3-carboxamide?
N-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-5-bromothiophene-3-carboxamide has a molecular weight of 363.28 g/mol, XLogP of 3.64, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-5-bromothiophene-3-carboxamide is sourced from PubChem (CID 107964055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).