N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-2,5-dibromothiophene-3-carboxamide

C15H12Br2N2OS — CID 107964056

IUPACN-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-2,5-dibromothiophene-3-carboxamide
SMILESCc1ccc(C#CCN)c(NC(=O)c2cc(Br)sc2Br)c1
InChIInChI=1S/C15H12Br2N2OS/c1-9-4-5-10(3-2-6-18)12(7-9)19-15(20)11-8-13(16)21-14(11)17/h4-5,7-8H,6,18H2,1H3,(H,19,20)
InChIKeyWNGOUIYSFMPMIF-UHFFFAOYSA-N
MW428.15 g/mol
LogP4.14
Rot. Bonds2

About N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-2,5-dibromothiophene-3-carboxamide

N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-2,5-dibromothiophene-3-carboxamide (PubChem CID 107964056) has the molecular formula C15H12Br2N2OS and a molecular weight of 428.15 g/mol. Its IUPAC name is N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-2,5-dibromothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-2,5-dibromothiophene-3-carboxamide
PubChem CID107964056
Molecular FormulaC15H12Br2N2OS
Molecular Weight428.15 g/mol
Exact Mass425.90
IUPAC NameN-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-2,5-dibromothiophene-3-carboxamide
SMILESCc1ccc(C#CCN)c(NC(=O)c2cc(Br)sc2Br)c1
InChIInChI=1S/C15H12Br2N2OS/c1-9-4-5-10(3-2-6-18)12(7-9)19-15(20)11-8-13(16)21-14(11)17/h4-5,7-8H,6,18H2,1H3,(H,19,20)
InChIKeyWNGOUIYSFMPMIF-UHFFFAOYSA-N
XLogP4.14
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.15
LogP ≤ 54.14
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-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-2,5-dimethylfuran-3-carboxamide
CID 82750935
N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-3-methylthiophene-2-carboxamide
CID 82766055
N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-2-oxo-1H-pyridine-3-carboxamide
CID 82750300
2,5-dibromo-N-(2-hydroxy-4-methylphenyl)thiophene-3-carboxamide
CID 103674569
2,5-dibromo-N-(2-methoxy-5-methylphenyl)thiophene-3-carboxamide
CID 113237216
N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 82767055
N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-1,2-oxazole-3-carboxamide
CID 82766056
2-(3-aminoprop-1-ynyl)-5-methyl-N-(4-methyl-3-pyridinyl)benzamide
CID 81112518
N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-4-methyl-1,3-oxazole-5-carboxamide
CID 82766354
2,5-dichloro-N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]thiophene-3-carboxamide
CID 107963956
N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-2,5-dibromothiophene-3-carboxamide
CID 107963974
N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]thiolane-2-carboxamide
CID 82766126

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-2,5-dibromothiophene-3-carboxamide?
The IUPAC name of N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-2,5-dibromothiophene-3-carboxamide (CID 107964056) is N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-2,5-dibromothiophene-3-carboxamide.
What is the SMILES notation for N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-2,5-dibromothiophene-3-carboxamide?
The canonical SMILES for N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-2,5-dibromothiophene-3-carboxamide is Cc1ccc(C#CCN)c(NC(=O)c2cc(Br)sc2Br)c1.
What is the InChIKey of N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-2,5-dibromothiophene-3-carboxamide?
The InChIKey is WNGOUIYSFMPMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Br2N2OS/c1-9-4-5-10(3-2-6-18)12(7-9)19-15(20)11-8-13(16)21-14(11)17/h4-5,7-8H,6,18H2,1H3,(H,19,20).
What are the key properties of N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-2,5-dibromothiophene-3-carboxamide?
N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-2,5-dibromothiophene-3-carboxamide has a molecular weight of 428.15 g/mol, XLogP of 4.14, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-2,5-dibromothiophene-3-carboxamide is sourced from PubChem (CID 107964056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).