2-chloro-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-methylbenzamide

C16H14ClNO2S — CID 106862547

IUPAC2-chloro-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCc2ccc(C#CCO)s2)c(Cl)c1
InChIInChI=1S/C16H14ClNO2S/c1-11-4-7-14(15(17)9-11)16(20)18-10-13-6-5-12(21-13)3-2-8-19/h4-7,9,19H,8,10H2,1H3,(H,18,20)
InChIKeyYLOJJWOSTFYJLV-UHFFFAOYSA-N
MW319.81 g/mol
LogP2.98
Rot. Bonds3

About 2-chloro-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-methylbenzamide

2-chloro-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-methylbenzamide (PubChem CID 106862547) has the molecular formula C16H14ClNO2S and a molecular weight of 319.81 g/mol. Its IUPAC name is 2-chloro-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-methylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-methylbenzamide
PubChem CID106862547
Molecular FormulaC16H14ClNO2S
Molecular Weight319.81 g/mol
Exact Mass319.04
IUPAC Name2-chloro-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCc2ccc(C#CCO)s2)c(Cl)c1
InChIInChI=1S/C16H14ClNO2S/c1-11-4-7-14(15(17)9-11)16(20)18-10-13-6-5-12(21-13)3-2-8-19/h4-7,9,19H,8,10H2,1H3,(H,18,20)
InChIKeyYLOJJWOSTFYJLV-UHFFFAOYSA-N
XLogP2.98
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.81
LogP ≤ 52.98
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

2,5-dichloro-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]thiophene-3-carboxamide
CID 107963931
2-chloro-N-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-methylbenzamide
CID 106862551
2-fluoro-4-hydroxy-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]benzamide
CID 107677280
2,5-dihydroxy-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]benzamide
CID 107725453
N-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-chloro-2-methylbenzamide
CID 107098663
5-ethyl-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]furan-2-carboxamide
CID 79095339
2-(2-hydroxyphenyl)-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]acetamide
CID 80722992
N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]thiadiazole-4-carboxamide
CID 65215798
N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-2-methoxy-2-methylpropanamide
CID 103021901
2-chloro-4-methyl-N-[(3-methylphenyl)methyl]benzamide
CID 99835975
N-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-hydroxy-2-methylbenzamide
CID 82808927
N-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-chloro-4-methylthiophene-2-carboxamide
CID 103404202

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-methylbenzamide?
The IUPAC name of 2-chloro-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-methylbenzamide (CID 106862547) is 2-chloro-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-methylbenzamide.
What is the SMILES notation for 2-chloro-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-methylbenzamide?
The canonical SMILES for 2-chloro-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-methylbenzamide is Cc1ccc(C(=O)NCc2ccc(C#CCO)s2)c(Cl)c1.
What is the InChIKey of 2-chloro-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-methylbenzamide?
The InChIKey is YLOJJWOSTFYJLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO2S/c1-11-4-7-14(15(17)9-11)16(20)18-10-13-6-5-12(21-13)3-2-8-19/h4-7,9,19H,8,10H2,1H3,(H,18,20).
What are the key properties of 2-chloro-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-methylbenzamide?
2-chloro-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-methylbenzamide has a molecular weight of 319.81 g/mol, XLogP of 2.98, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-methylbenzamide is sourced from PubChem (CID 106862547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).