5-(3-hydroxyprop-1-ynyl)-N-methyl-N-[(3-methylphenyl)methyl]thiophene-2-carboxamide

C17H17NO2S — CID 61411636

IUPAC5-(3-hydroxyprop-1-ynyl)-N-methyl-N-[(3-methylphenyl)methyl]thiophene-2-carboxamide
SMILESCc1cccc(CN(C)C(=O)c2ccc(C#CCO)s2)c1
InChIInChI=1S/C17H17NO2S/c1-13-5-3-6-14(11-13)12-18(2)17(20)16-9-8-15(21-16)7-4-10-19/h3,5-6,8-9,11,19H,10,12H2,1-2H3
InChIKeyFNIHAXLVGPHCIH-UHFFFAOYSA-N
MW299.40 g/mol
LogP2.67
Rot. Bonds3

About 5-(3-hydroxyprop-1-ynyl)-N-methyl-N-[(3-methylphenyl)methyl]thiophene-2-carboxamide

5-(3-hydroxyprop-1-ynyl)-N-methyl-N-[(3-methylphenyl)methyl]thiophene-2-carboxamide (PubChem CID 61411636) has the molecular formula C17H17NO2S and a molecular weight of 299.40 g/mol. Its IUPAC name is 5-(3-hydroxyprop-1-ynyl)-N-methyl-N-[(3-methylphenyl)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(3-hydroxyprop-1-ynyl)-N-methyl-N-[(3-methylphenyl)methyl]thiophene-2-carboxamide
PubChem CID61411636
Molecular FormulaC17H17NO2S
Molecular Weight299.40 g/mol
Exact Mass299.10
IUPAC Name5-(3-hydroxyprop-1-ynyl)-N-methyl-N-[(3-methylphenyl)methyl]thiophene-2-carboxamide
SMILESCc1cccc(CN(C)C(=O)c2ccc(C#CCO)s2)c1
InChIInChI=1S/C17H17NO2S/c1-13-5-3-6-14(11-13)12-18(2)17(20)16-9-8-15(21-16)7-4-10-19/h3,5-6,8-9,11,19H,10,12H2,1-2H3
InChIKeyFNIHAXLVGPHCIH-UHFFFAOYSA-N
XLogP2.67
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 52.67
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

5-(3-hydroxyprop-1-ynyl)-N-methyl-N-(2-pyridin-2-ylethyl)thiophene-2-carboxamide
CID 61075111
2-hydroxy-N-methyl-N-[(3-methylphenyl)methyl]acetamide
CID 82125717
N-cyclohexyl-N-ethyl-5-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
CID 61076880
N-[1-(dimethylamino)propan-2-yl]-N-ethyl-5-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
CID 103190506
N-butyl-N-ethyl-5-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
CID 61075090
4-amino-2-(dimethylamino)-N-methyl-N-[(3-methylphenyl)methyl]-1,3-thiazole-5-carboxamide
CID 116663126
N-[3-(dimethylamino)propyl]-5-(4-hydroxybut-1-ynyl)-N-methylthiophene-2-carboxamide
CID 63699675
(E)-4-[methyl-[(3-methylphenyl)methyl]amino]-4-oxobut-2-enoic acid
CID 54875189
3-[methyl-[(3-methylphenyl)methyl]amino]-3-oxopropanoic acid
CID 62230250
ethyl N-methyl-N-[(3-methylphenyl)methyl]carbamate
CID 60755647
3-amino-1-methyl-1-[(3-methylphenyl)methyl]urea
CID 61411496
1-methyl-1-[(3-methylphenyl)methyl]guanidine
CID 44827695

Frequently Asked Questions

What is the IUPAC name of 5-(3-hydroxyprop-1-ynyl)-N-methyl-N-[(3-methylphenyl)methyl]thiophene-2-carboxamide?
The IUPAC name of 5-(3-hydroxyprop-1-ynyl)-N-methyl-N-[(3-methylphenyl)methyl]thiophene-2-carboxamide (CID 61411636) is 5-(3-hydroxyprop-1-ynyl)-N-methyl-N-[(3-methylphenyl)methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-(3-hydroxyprop-1-ynyl)-N-methyl-N-[(3-methylphenyl)methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-(3-hydroxyprop-1-ynyl)-N-methyl-N-[(3-methylphenyl)methyl]thiophene-2-carboxamide is Cc1cccc(CN(C)C(=O)c2ccc(C#CCO)s2)c1.
What is the InChIKey of 5-(3-hydroxyprop-1-ynyl)-N-methyl-N-[(3-methylphenyl)methyl]thiophene-2-carboxamide?
The InChIKey is FNIHAXLVGPHCIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2S/c1-13-5-3-6-14(11-13)12-18(2)17(20)16-9-8-15(21-16)7-4-10-19/h3,5-6,8-9,11,19H,10,12H2,1-2H3.
What are the key properties of 5-(3-hydroxyprop-1-ynyl)-N-methyl-N-[(3-methylphenyl)methyl]thiophene-2-carboxamide?
5-(3-hydroxyprop-1-ynyl)-N-methyl-N-[(3-methylphenyl)methyl]thiophene-2-carboxamide has a molecular weight of 299.40 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-hydroxyprop-1-ynyl)-N-methyl-N-[(3-methylphenyl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 61411636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).