N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]thiophene-3-carboxamide

C16H16N2OS — CID 90551974

IUPACN-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]thiophene-3-carboxamide
SMILESCN(C)c1ccc(C#CCNC(=O)c2ccsc2)cc1
InChIInChI=1S/C16H16N2OS/c1-18(2)15-7-5-13(6-8-15)4-3-10-17-16(19)14-9-11-20-12-14/h5-9,11-12H,10H2,1-2H3,(H,17,19)
InChIKeyKPCODAYRVXKKBV-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.60
Rot. Bonds3

About N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]thiophene-3-carboxamide

N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]thiophene-3-carboxamide (PubChem CID 90551974) has the molecular formula C16H16N2OS and a molecular weight of 284.38 g/mol. Its IUPAC name is N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]thiophene-3-carboxamide
PubChem CID90551974
Molecular FormulaC16H16N2OS
Molecular Weight284.38 g/mol
Exact Mass284.10
IUPAC NameN-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]thiophene-3-carboxamide
SMILESCN(C)c1ccc(C#CCNC(=O)c2ccsc2)cc1
InChIInChI=1S/C16H16N2OS/c1-18(2)15-7-5-13(6-8-15)4-3-10-17-16(19)14-9-11-20-12-14/h5-9,11-12H,10H2,1-2H3,(H,17,19)
InChIKeyKPCODAYRVXKKBV-UHFFFAOYSA-N
XLogP2.60
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[[4-(dimethylamino)benzoyl]amino]prop-1-ynyl]benzamide
CID 90549900
4-(dimethylamino)-N-[3-(4-fluorophenyl)prop-2-ynyl]benzamide
CID 90548264
methyl 4-[3-[4-(dimethylamino)phenyl]prop-2-ynylcarbamoyl]benzoate
CID 90551779
N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-4-(trifluoromethyl)benzamide
CID 90551871
N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-3-methoxybenzamide
CID 90551830
N-[3-[[4-(dimethylamino)phenyl]methyl-methylamino]-3-oxopropyl]thiophene-3-carboxamide
CID 78803022
tert-butyl N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]carbamate
CID 90552009
1-tert-butyl-3-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]urea
CID 90554279
N-[3-(4-acetylphenyl)prop-2-ynyl]-3-(dimethylamino)benzamide
CID 90549625
N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-2-oxo-1H-pyridine-3-carboxamide
CID 90551746
N-[2-(thiophene-3-carbonylamino)ethyl]thiophene-3-carboxamide
CID 101004058
N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]cyclopentanecarboxamide
CID 90551805

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]thiophene-3-carboxamide?
The IUPAC name of N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]thiophene-3-carboxamide (CID 90551974) is N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]thiophene-3-carboxamide.
What is the SMILES notation for N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]thiophene-3-carboxamide?
The canonical SMILES for N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]thiophene-3-carboxamide is CN(C)c1ccc(C#CCNC(=O)c2ccsc2)cc1.
What is the InChIKey of N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]thiophene-3-carboxamide?
The InChIKey is KPCODAYRVXKKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2OS/c1-18(2)15-7-5-13(6-8-15)4-3-10-17-16(19)14-9-11-20-12-14/h5-9,11-12H,10H2,1-2H3,(H,17,19).
What are the key properties of N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]thiophene-3-carboxamide?
N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]thiophene-3-carboxamide has a molecular weight of 284.38 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]thiophene-3-carboxamide is sourced from PubChem (CID 90551974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).