5-(3-aminoprop-1-ynyl)-N-(4-chloro-2-methylphenyl)-4-methylthiophene-2-carboxamide

C16H15ClN2OS — CID 79977293

IUPAC5-(3-aminoprop-1-ynyl)-N-(4-chloro-2-methylphenyl)-4-methylthiophene-2-carboxamide
SMILESCc1cc(Cl)ccc1NC(=O)c1cc(C)c(C#CCN)s1
InChIInChI=1S/C16H15ClN2OS/c1-10-8-12(17)5-6-13(10)19-16(20)15-9-11(2)14(21-15)4-3-7-18/h5-6,8-9H,7,18H2,1-2H3,(H,19,20)
InChIKeyZXCXMDYPPYXUGP-UHFFFAOYSA-N
MW318.83 g/mol
LogP3.58
Rot. Bonds2

About 5-(3-aminoprop-1-ynyl)-N-(4-chloro-2-methylphenyl)-4-methylthiophene-2-carboxamide

5-(3-aminoprop-1-ynyl)-N-(4-chloro-2-methylphenyl)-4-methylthiophene-2-carboxamide (PubChem CID 79977293) has the molecular formula C16H15ClN2OS and a molecular weight of 318.83 g/mol. Its IUPAC name is 5-(3-aminoprop-1-ynyl)-N-(4-chloro-2-methylphenyl)-4-methylthiophene-2-carboxamide.

Molecular Properties

Compound Name5-(3-aminoprop-1-ynyl)-N-(4-chloro-2-methylphenyl)-4-methylthiophene-2-carboxamide
PubChem CID79977293
Molecular FormulaC16H15ClN2OS
Molecular Weight318.83 g/mol
Exact Mass318.06
IUPAC Name5-(3-aminoprop-1-ynyl)-N-(4-chloro-2-methylphenyl)-4-methylthiophene-2-carboxamide
SMILESCc1cc(Cl)ccc1NC(=O)c1cc(C)c(C#CCN)s1
InChIInChI=1S/C16H15ClN2OS/c1-10-8-12(17)5-6-13(10)19-16(20)15-9-11(2)14(21-15)4-3-7-18/h5-6,8-9H,7,18H2,1-2H3,(H,19,20)
InChIKeyZXCXMDYPPYXUGP-UHFFFAOYSA-N
XLogP3.58
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.83
LogP ≤ 53.58
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

5-(3-aminoprop-1-ynyl)-N-(3-chloro-2-methylphenyl)-4-methylthiophene-2-carboxamide
CID 79976616
5-(3-aminoprop-1-ynyl)-N-(3,4-dichlorophenyl)-4-methylthiophene-2-carboxamide
CID 79976889
5-(3-aminoprop-1-ynyl)-4-methyl-N-(4-methyl-3-pyridinyl)thiophene-2-carboxamide
CID 79989819
5-(3-aminoprop-1-ynyl)-N-(3-fluoro-4-methylphenyl)-4-methylthiophene-2-carboxamide
CID 79977854
5-(3-aminoprop-1-ynyl)-N-(2-ethylphenyl)-4-methylthiophene-2-carboxamide
CID 79977855
5-(3-aminoprop-1-ynyl)-4-methyl-N-(2-methylsulfanylphenyl)thiophene-2-carboxamide
CID 107642846
5-(3-aminoprop-1-ynyl)-4-methyl-N-(2-methyl-3-pyridinyl)thiophene-2-carboxamide
CID 79990676
5-(3-aminoprop-1-ynyl)-N-(3-chloro-5-fluorophenyl)-4-methylthiophene-2-carboxamide
CID 107370249
N-(4-chlorophenyl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide
CID 79982137
3-(3-aminoprop-1-ynyl)-N-(4-chloro-2-methylphenyl)pyridine-2-carboxamide
CID 107523760
N-(4-chloro-2-methylphenyl)-5-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
CID 61076895
5-(3-aminoprop-1-ynyl)-4-methyl-N-pyrimidin-5-ylthiophene-2-carboxamide
CID 107589658

Frequently Asked Questions

What is the IUPAC name of 5-(3-aminoprop-1-ynyl)-N-(4-chloro-2-methylphenyl)-4-methylthiophene-2-carboxamide?
The IUPAC name of 5-(3-aminoprop-1-ynyl)-N-(4-chloro-2-methylphenyl)-4-methylthiophene-2-carboxamide (CID 79977293) is 5-(3-aminoprop-1-ynyl)-N-(4-chloro-2-methylphenyl)-4-methylthiophene-2-carboxamide.
What is the SMILES notation for 5-(3-aminoprop-1-ynyl)-N-(4-chloro-2-methylphenyl)-4-methylthiophene-2-carboxamide?
The canonical SMILES for 5-(3-aminoprop-1-ynyl)-N-(4-chloro-2-methylphenyl)-4-methylthiophene-2-carboxamide is Cc1cc(Cl)ccc1NC(=O)c1cc(C)c(C#CCN)s1.
What is the InChIKey of 5-(3-aminoprop-1-ynyl)-N-(4-chloro-2-methylphenyl)-4-methylthiophene-2-carboxamide?
The InChIKey is ZXCXMDYPPYXUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2OS/c1-10-8-12(17)5-6-13(10)19-16(20)15-9-11(2)14(21-15)4-3-7-18/h5-6,8-9H,7,18H2,1-2H3,(H,19,20).
What are the key properties of 5-(3-aminoprop-1-ynyl)-N-(4-chloro-2-methylphenyl)-4-methylthiophene-2-carboxamide?
5-(3-aminoprop-1-ynyl)-N-(4-chloro-2-methylphenyl)-4-methylthiophene-2-carboxamide has a molecular weight of 318.83 g/mol, XLogP of 3.58, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminoprop-1-ynyl)-N-(4-chloro-2-methylphenyl)-4-methylthiophene-2-carboxamide is sourced from PubChem (CID 79977293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).