5-(4-hydroxybut-1-ynyl)-N-(2-methoxyethyl)-N-methylthiophene-3-carboxamide

C13H17NO3S — CID 79696690

IUPAC5-(4-hydroxybut-1-ynyl)-N-(2-methoxyethyl)-N-methylthiophene-3-carboxamide
SMILESCOCCN(C)C(=O)c1csc(C#CCCO)c1
InChIInChI=1S/C13H17NO3S/c1-14(6-8-17-2)13(16)11-9-12(18-10-11)5-3-4-7-15/h9-10,15H,4,6-8H2,1-2H3
InChIKeyPMTXYWZHSBZWKC-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.20
Rot. Bonds5

About 5-(4-hydroxybut-1-ynyl)-N-(2-methoxyethyl)-N-methylthiophene-3-carboxamide

5-(4-hydroxybut-1-ynyl)-N-(2-methoxyethyl)-N-methylthiophene-3-carboxamide (PubChem CID 79696690) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 5-(4-hydroxybut-1-ynyl)-N-(2-methoxyethyl)-N-methylthiophene-3-carboxamide.

Molecular Properties

Compound Name5-(4-hydroxybut-1-ynyl)-N-(2-methoxyethyl)-N-methylthiophene-3-carboxamide
PubChem CID79696690
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name5-(4-hydroxybut-1-ynyl)-N-(2-methoxyethyl)-N-methylthiophene-3-carboxamide
SMILESCOCCN(C)C(=O)c1csc(C#CCCO)c1
InChIInChI=1S/C13H17NO3S/c1-14(6-8-17-2)13(16)11-9-12(18-10-11)5-3-4-7-15/h9-10,15H,4,6-8H2,1-2H3
InChIKeyPMTXYWZHSBZWKC-UHFFFAOYSA-N
XLogP1.20
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[5-(4-hydroxybut-1-ynyl)thiophene-3-carbonyl]-methylamino]acetate
CID 79696062
5-(4-hydroxybut-1-ynyl)-N-methyl-N-[2-(methylamino)-2-oxoethyl]thiophene-3-carboxamide
CID 79696129
5-(4-hydroxybut-1-ynyl)-N-(3-methoxy-2-methylpropyl)thiophene-3-carboxamide
CID 79696362
methyl 4-[[5-(3-hydroxyprop-1-ynyl)thiophene-3-carbonyl]-methylamino]butanoate
CID 79696701
methyl 2-[[5-(4-hydroxybut-1-ynyl)thiophene-3-carbonyl]-propan-2-ylamino]acetate
CID 79690411
N-[4-(dimethylamino)butyl]-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide
CID 79696499
5-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)thiophene-3-carboxamide
CID 79690255
5-(4-hydroxybut-1-ynyl)-N-methyl-N-(pyridin-2-ylmethyl)thiophene-3-carboxamide
CID 79692610
5-(3-aminoprop-1-ynyl)-N-(2-methoxyethyl)-N-propan-2-ylthiophene-3-carboxamide
CID 82960300
5-(3-aminoprop-1-ynyl)-N-(2-cyanoethyl)-N-(2-methoxyethyl)thiophene-3-carboxamide
CID 79684439
4-fluoro-2-(4-hydroxybut-1-ynyl)-N-(2-methoxyethyl)-N-methylbenzamide
CID 61428502
5-(4-hydroxybut-1-ynyl)-N-methyl-N-(1-methylpiperidin-4-yl)thiophene-3-carboxamide
CID 79692421

Frequently Asked Questions

What is the IUPAC name of 5-(4-hydroxybut-1-ynyl)-N-(2-methoxyethyl)-N-methylthiophene-3-carboxamide?
The IUPAC name of 5-(4-hydroxybut-1-ynyl)-N-(2-methoxyethyl)-N-methylthiophene-3-carboxamide (CID 79696690) is 5-(4-hydroxybut-1-ynyl)-N-(2-methoxyethyl)-N-methylthiophene-3-carboxamide.
What is the SMILES notation for 5-(4-hydroxybut-1-ynyl)-N-(2-methoxyethyl)-N-methylthiophene-3-carboxamide?
The canonical SMILES for 5-(4-hydroxybut-1-ynyl)-N-(2-methoxyethyl)-N-methylthiophene-3-carboxamide is COCCN(C)C(=O)c1csc(C#CCCO)c1.
What is the InChIKey of 5-(4-hydroxybut-1-ynyl)-N-(2-methoxyethyl)-N-methylthiophene-3-carboxamide?
The InChIKey is PMTXYWZHSBZWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-14(6-8-17-2)13(16)11-9-12(18-10-11)5-3-4-7-15/h9-10,15H,4,6-8H2,1-2H3.
What are the key properties of 5-(4-hydroxybut-1-ynyl)-N-(2-methoxyethyl)-N-methylthiophene-3-carboxamide?
5-(4-hydroxybut-1-ynyl)-N-(2-methoxyethyl)-N-methylthiophene-3-carboxamide has a molecular weight of 267.35 g/mol, XLogP of 1.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hydroxybut-1-ynyl)-N-(2-methoxyethyl)-N-methylthiophene-3-carboxamide is sourced from PubChem (CID 79696690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).