N-[4-(dimethylamino)but-2-ynyl]-4-methylthiophene-2-carboxamide

C12H16N2OS — CID 71792421

IUPACN-[4-(dimethylamino)but-2-ynyl]-4-methylthiophene-2-carboxamide
SMILESCc1csc(C(=O)NCC#CCN(C)C)c1
InChIInChI=1S/C12H16N2OS/c1-10-8-11(16-9-10)12(15)13-6-4-5-7-14(2)3/h8-9H,6-7H2,1-3H3,(H,13,15)
InChIKeyCKCHTCSDAKLQND-UHFFFAOYSA-N
MW236.34 g/mol
LogP1.35
Rot. Bonds3

About N-[4-(dimethylamino)but-2-ynyl]-4-methylthiophene-2-carboxamide

N-[4-(dimethylamino)but-2-ynyl]-4-methylthiophene-2-carboxamide (PubChem CID 71792421) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is N-[4-(dimethylamino)but-2-ynyl]-4-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-(dimethylamino)but-2-ynyl]-4-methylthiophene-2-carboxamide
PubChem CID71792421
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC NameN-[4-(dimethylamino)but-2-ynyl]-4-methylthiophene-2-carboxamide
SMILESCc1csc(C(=O)NCC#CCN(C)C)c1
InChIInChI=1S/C12H16N2OS/c1-10-8-11(16-9-10)12(15)13-6-4-5-7-14(2)3/h8-9H,6-7H2,1-3H3,(H,13,15)
InChIKeyCKCHTCSDAKLQND-UHFFFAOYSA-N
XLogP1.35
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)but-2-ynyl]-4-methylthiophene-2-carboxamide?
The IUPAC name of N-[4-(dimethylamino)but-2-ynyl]-4-methylthiophene-2-carboxamide (CID 71792421) is N-[4-(dimethylamino)but-2-ynyl]-4-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[4-(dimethylamino)but-2-ynyl]-4-methylthiophene-2-carboxamide?
The canonical SMILES for N-[4-(dimethylamino)but-2-ynyl]-4-methylthiophene-2-carboxamide is Cc1csc(C(=O)NCC#CCN(C)C)c1.
What is the InChIKey of N-[4-(dimethylamino)but-2-ynyl]-4-methylthiophene-2-carboxamide?
The InChIKey is CKCHTCSDAKLQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS/c1-10-8-11(16-9-10)12(15)13-6-4-5-7-14(2)3/h8-9H,6-7H2,1-3H3,(H,13,15).
What are the key properties of N-[4-(dimethylamino)but-2-ynyl]-4-methylthiophene-2-carboxamide?
N-[4-(dimethylamino)but-2-ynyl]-4-methylthiophene-2-carboxamide has a molecular weight of 236.34 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)but-2-ynyl]-4-methylthiophene-2-carboxamide is sourced from PubChem (CID 71792421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).