N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-4-methoxythiophene-2-carboxamide

C16H15NO3S — CID 81121633

IUPACN-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-4-methoxythiophene-2-carboxamide
SMILESCOc1csc(C(=O)Nc2ccc(C#CCO)c(C)c2)c1
InChIInChI=1S/C16H15NO3S/c1-11-8-13(6-5-12(11)4-3-7-18)17-16(19)15-9-14(20-2)10-21-15/h5-6,8-10,18H,7H2,1-2H3,(H,17,19)
InChIKeyVYQYIHLCFIDVIM-UHFFFAOYSA-N
MW301.37 g/mol
LogP2.66
Rot. Bonds3

About N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-4-methoxythiophene-2-carboxamide

N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-4-methoxythiophene-2-carboxamide (PubChem CID 81121633) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-4-methoxythiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-4-methoxythiophene-2-carboxamide
PubChem CID81121633
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC NameN-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-4-methoxythiophene-2-carboxamide
SMILESCOc1csc(C(=O)Nc2ccc(C#CCO)c(C)c2)c1
InChIInChI=1S/C16H15NO3S/c1-11-8-13(6-5-12(11)4-3-7-18)17-16(19)15-9-14(20-2)10-21-15/h5-6,8-10,18H,7H2,1-2H3,(H,17,19)
InChIKeyVYQYIHLCFIDVIM-UHFFFAOYSA-N
XLogP2.66
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-2-methylbenzamide
CID 60804519
N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]propanamide
CID 60803467
N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]pyrazine-2-carboxamide
CID 62200861
3-chloro-N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]benzamide
CID 60804162
N-[4-[(dimethylamino)methyl]phenyl]-4-methoxythiophene-2-carboxamide
CID 71982666
1-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-3-propan-2-ylurea
CID 60803087
N-(3-acetylphenyl)-4-methoxythiophene-2-carboxamide
CID 79459873
N-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]thiadiazole-5-carboxamide
CID 65214935
4-chloro-N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-1H-pyrrole-2-carboxamide
CID 60805059
3-chloro-N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-4-methylthiophene-2-carboxamide
CID 103404140
N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-4-methylpentanamide
CID 54922812
4-methoxy-N-(4-sulfamoylphenyl)thiophene-2-carboxamide
CID 79459948

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-4-methoxythiophene-2-carboxamide?
The IUPAC name of N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-4-methoxythiophene-2-carboxamide (CID 81121633) is N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-4-methoxythiophene-2-carboxamide.
What is the SMILES notation for N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-4-methoxythiophene-2-carboxamide?
The canonical SMILES for N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-4-methoxythiophene-2-carboxamide is COc1csc(C(=O)Nc2ccc(C#CCO)c(C)c2)c1.
What is the InChIKey of N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-4-methoxythiophene-2-carboxamide?
The InChIKey is VYQYIHLCFIDVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3S/c1-11-8-13(6-5-12(11)4-3-7-18)17-16(19)15-9-14(20-2)10-21-15/h5-6,8-10,18H,7H2,1-2H3,(H,17,19).
What are the key properties of N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-4-methoxythiophene-2-carboxamide?
N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-4-methoxythiophene-2-carboxamide has a molecular weight of 301.37 g/mol, XLogP of 2.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-4-methoxythiophene-2-carboxamide is sourced from PubChem (CID 81121633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).