N-methyl-5-(4-phenoxyphenyl)-N-prop-2-ynylthiophene-2-carboxamide

C21H17NO2S — CID 46082910

IUPACN-methyl-5-(4-phenoxyphenyl)-N-prop-2-ynylthiophene-2-carboxamide
SMILESC#CCN(C)C(=O)c1ccc(-c2ccc(Oc3ccccc3)cc2)s1
InChIInChI=1S/C21H17NO2S/c1-3-15-22(2)21(23)20-14-13-19(25-20)16-9-11-18(12-10-16)24-17-7-5-4-6-8-17/h1,4-14H,15H2,2H3
InChIKeySYPQBALWAKJFEC-UHFFFAOYSA-N
MW347.44 g/mol
LogP4.91
Rot. Bonds5

About N-methyl-5-(4-phenoxyphenyl)-N-prop-2-ynylthiophene-2-carboxamide

N-methyl-5-(4-phenoxyphenyl)-N-prop-2-ynylthiophene-2-carboxamide (PubChem CID 46082910) has the molecular formula C21H17NO2S and a molecular weight of 347.44 g/mol. Its IUPAC name is N-methyl-5-(4-phenoxyphenyl)-N-prop-2-ynylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-methyl-5-(4-phenoxyphenyl)-N-prop-2-ynylthiophene-2-carboxamide
PubChem CID46082910
Molecular FormulaC21H17NO2S
Molecular Weight347.44 g/mol
Exact Mass347.10
IUPAC NameN-methyl-5-(4-phenoxyphenyl)-N-prop-2-ynylthiophene-2-carboxamide
SMILESC#CCN(C)C(=O)c1ccc(-c2ccc(Oc3ccccc3)cc2)s1
InChIInChI=1S/C21H17NO2S/c1-3-15-22(2)21(23)20-14-13-19(25-20)16-9-11-18(12-10-16)24-17-7-5-4-6-8-17/h1,4-14H,15H2,2H3
InChIKeySYPQBALWAKJFEC-UHFFFAOYSA-N
XLogP4.91
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(4-phenoxyphenyl)-N,N-dipropylthiophene-2-carboxamide
CID 46082678
N-[(3-methoxyphenyl)methyl]-5-(4-phenoxyphenyl)thiophene-2-carboxamide
CID 46082949
N,N-dibenzyl-5-(4-ethoxyphenyl)thiophene-2-carboxamide
CID 46082653
4-[[5-[4-(difluoromethoxy)phenyl]thiophene-2-carbonyl]-methylamino]butanoic acid
CID 119173095
(2-methylpyrrolidin-1-yl)-[5-(4-phenoxyphenyl)thiophen-2-yl]methanone
CID 46082814
3-(4-phenoxy-N-prop-2-ynylanilino)propanoic acid
CID 82320230
5-(4-fluorophenyl)-N-(furan-2-ylmethyl)-N-methylthiophene-2-carboxamide
CID 18109835
N-methyl-N-(3-methylphenyl)-5-(4-methylphenyl)thiophene-2-carboxamide
CID 118716518
N-benzyl-5-(4-ethoxyphenyl)thiophene-2-carboxamide
CID 46083104
5-(4-phenylphenyl)thiophene-2-carboxylic acid
CID 7130760
5-(2-methoxyphenyl)-N-[(3-methoxyphenyl)methyl]-N-methylthiophene-2-carboxamide
CID 56934041
5-(4-fluorophenyl)-N-(2-hydroxy-3-methoxypropyl)-N-methylthiophene-2-carboxamide
CID 111695059

Frequently Asked Questions

What is the IUPAC name of N-methyl-5-(4-phenoxyphenyl)-N-prop-2-ynylthiophene-2-carboxamide?
The IUPAC name of N-methyl-5-(4-phenoxyphenyl)-N-prop-2-ynylthiophene-2-carboxamide (CID 46082910) is N-methyl-5-(4-phenoxyphenyl)-N-prop-2-ynylthiophene-2-carboxamide.
What is the SMILES notation for N-methyl-5-(4-phenoxyphenyl)-N-prop-2-ynylthiophene-2-carboxamide?
The canonical SMILES for N-methyl-5-(4-phenoxyphenyl)-N-prop-2-ynylthiophene-2-carboxamide is C#CCN(C)C(=O)c1ccc(-c2ccc(Oc3ccccc3)cc2)s1.
What is the InChIKey of N-methyl-5-(4-phenoxyphenyl)-N-prop-2-ynylthiophene-2-carboxamide?
The InChIKey is SYPQBALWAKJFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO2S/c1-3-15-22(2)21(23)20-14-13-19(25-20)16-9-11-18(12-10-16)24-17-7-5-4-6-8-17/h1,4-14H,15H2,2H3.
What are the key properties of N-methyl-5-(4-phenoxyphenyl)-N-prop-2-ynylthiophene-2-carboxamide?
N-methyl-5-(4-phenoxyphenyl)-N-prop-2-ynylthiophene-2-carboxamide has a molecular weight of 347.44 g/mol, XLogP of 4.91, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-(4-phenoxyphenyl)-N-prop-2-ynylthiophene-2-carboxamide is sourced from PubChem (CID 46082910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).