N-(2-chloro-5-methylphenyl)-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide

C16H14ClNO2S — CID 107629697

IUPACN-(2-chloro-5-methylphenyl)-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide
SMILESCc1ccc(Cl)c(NC(=O)c2csc(C#CCCO)c2)c1
InChIInChI=1S/C16H14ClNO2S/c1-11-5-6-14(17)15(8-11)18-16(20)12-9-13(21-10-12)4-2-3-7-19/h5-6,8-10,19H,3,7H2,1H3,(H,18,20)
InChIKeyUSVGTARKNPOFRQ-UHFFFAOYSA-N
MW319.81 g/mol
LogP3.70
Rot. Bonds3

About N-(2-chloro-5-methylphenyl)-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide

N-(2-chloro-5-methylphenyl)-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide (PubChem CID 107629697) has the molecular formula C16H14ClNO2S and a molecular weight of 319.81 g/mol. Its IUPAC name is N-(2-chloro-5-methylphenyl)-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-5-methylphenyl)-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide
PubChem CID107629697
Molecular FormulaC16H14ClNO2S
Molecular Weight319.81 g/mol
Exact Mass319.04
IUPAC NameN-(2-chloro-5-methylphenyl)-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide
SMILESCc1ccc(Cl)c(NC(=O)c2csc(C#CCCO)c2)c1
InChIInChI=1S/C16H14ClNO2S/c1-11-5-6-14(17)15(8-11)18-16(20)12-9-13(21-10-12)4-2-3-7-19/h5-6,8-10,19H,3,7H2,1H3,(H,18,20)
InChIKeyUSVGTARKNPOFRQ-UHFFFAOYSA-N
XLogP3.70
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 ≤ 53.70
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

N-(2-chloro-4-fluorophenyl)-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide
CID 79692620
N-(2,5-dimethylphenyl)-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide
CID 79696672
5-(4-hydroxybut-1-ynyl)-N-(4-methoxyphenyl)thiophene-3-carboxamide
CID 79692599
1-N,3-N-bis(2-chloro-5-methylphenyl)benzene-1,3-dicarboxamide
CID 4179240
3-(3-aminoprop-1-ynyl)-N-(2-chloro-5-methylphenyl)benzamide
CID 107629755
5-(4-hydroxybut-1-ynyl)-N-[(2-methylphenyl)methyl]thiophene-3-carboxamide
CID 79689878
5-(3-aminoprop-1-ynyl)-N-(3-chloro-2-fluorophenyl)thiophene-3-carboxamide
CID 79683623
N-(2,3-dimethylbutyl)-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide
CID 79696789
N-[2-(4-hydroxybut-1-ynyl)-5-methylphenyl]pyridine-2-carboxamide
CID 82747563
5-(3-hydroxyprop-1-ynyl)-N-(2,4,6-trimethylphenyl)thiophene-3-carboxamide
CID 79692226
N-(3-chlorophenyl)-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide
CID 79695922
N-(3-fluoropropyl)-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide
CID 114267123

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-methylphenyl)-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide?
The IUPAC name of N-(2-chloro-5-methylphenyl)-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide (CID 107629697) is N-(2-chloro-5-methylphenyl)-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide.
What is the SMILES notation for N-(2-chloro-5-methylphenyl)-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide?
The canonical SMILES for N-(2-chloro-5-methylphenyl)-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide is Cc1ccc(Cl)c(NC(=O)c2csc(C#CCCO)c2)c1.
What is the InChIKey of N-(2-chloro-5-methylphenyl)-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide?
The InChIKey is USVGTARKNPOFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO2S/c1-11-5-6-14(17)15(8-11)18-16(20)12-9-13(21-10-12)4-2-3-7-19/h5-6,8-10,19H,3,7H2,1H3,(H,18,20).
What are the key properties of N-(2-chloro-5-methylphenyl)-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide?
N-(2-chloro-5-methylphenyl)-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide has a molecular weight of 319.81 g/mol, XLogP of 3.70, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-methylphenyl)-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide is sourced from PubChem (CID 107629697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).