N-ethyl-5-(3-hydroxyprop-1-ynyl)-4-methyl-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide

C16H21NO3S — CID 79977343

IUPACN-ethyl-5-(3-hydroxyprop-1-ynyl)-4-methyl-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
SMILESCCN(CC1CCCO1)C(=O)c1cc(C)c(C#CCO)s1
InChIInChI=1S/C16H21NO3S/c1-3-17(11-13-6-5-9-20-13)16(19)15-10-12(2)14(21-15)7-4-8-18/h10,13,18H,3,5-6,8-9,11H2,1-2H3
InChIKeyINRDPQFPNPIJDG-UHFFFAOYSA-N
MW307.42 g/mol
LogP2.04
Rot. Bonds4

About N-ethyl-5-(3-hydroxyprop-1-ynyl)-4-methyl-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide

N-ethyl-5-(3-hydroxyprop-1-ynyl)-4-methyl-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide (PubChem CID 79977343) has the molecular formula C16H21NO3S and a molecular weight of 307.42 g/mol. Its IUPAC name is N-ethyl-5-(3-hydroxyprop-1-ynyl)-4-methyl-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-ethyl-5-(3-hydroxyprop-1-ynyl)-4-methyl-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
PubChem CID79977343
Molecular FormulaC16H21NO3S
Molecular Weight307.42 g/mol
Exact Mass307.12
IUPAC NameN-ethyl-5-(3-hydroxyprop-1-ynyl)-4-methyl-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
SMILESCCN(CC1CCCO1)C(=O)c1cc(C)c(C#CCO)s1
InChIInChI=1S/C16H21NO3S/c1-3-17(11-13-6-5-9-20-13)16(19)15-10-12(2)14(21-15)7-4-8-18/h10,13,18H,3,5-6,8-9,11H2,1-2H3
InChIKeyINRDPQFPNPIJDG-UHFFFAOYSA-N
XLogP2.04
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.04
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

ethyl 2-[ethyl-[5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carbonyl]amino]acetate
CID 79978153
N-ethyl-2-oxo-N-[[(2R)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 94489620
3-(3-aminoprop-1-ynyl)-N-ethyl-N-(oxolan-2-ylmethyl)benzamide
CID 61438969
N-ethyl-2,4,5-trimethyl-N-(oxolan-2-ylmethyl)furan-3-carboxamide
CID 75418090
N-ethyl-3,5-difluoro-4-(methylamino)-N-(oxolan-2-ylmethyl)benzamide
CID 63185072
N-ethyl-4-(4-methoxy-2-methylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 126443399
4-chloro-N-ethyl-6-methyl-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide
CID 81226969
3-(3-hydroxyprop-1-ynyl)-N-methyl-N-(oxolan-2-ylmethyl)benzamide
CID 61433728
N-ethyl-2,2,2-trifluoro-N-(oxolan-2-ylmethyl)acetamide
CID 62727320
2-amino-N-ethyl-N-(oxolan-2-ylmethyl)pyridine-4-carboxamide
CID 55041803
N-ethyl-3-hydroxy-4-methoxy-N-(oxolan-2-ylmethyl)benzamide
CID 79600203
2-[(2,5-dimethylthiophene-3-carbonyl)-(oxolan-2-ylmethyl)amino]acetic acid
CID 75429114

Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-(3-hydroxyprop-1-ynyl)-4-methyl-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide?
The IUPAC name of N-ethyl-5-(3-hydroxyprop-1-ynyl)-4-methyl-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide (CID 79977343) is N-ethyl-5-(3-hydroxyprop-1-ynyl)-4-methyl-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide.
What is the SMILES notation for N-ethyl-5-(3-hydroxyprop-1-ynyl)-4-methyl-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide?
The canonical SMILES for N-ethyl-5-(3-hydroxyprop-1-ynyl)-4-methyl-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide is CCN(CC1CCCO1)C(=O)c1cc(C)c(C#CCO)s1.
What is the InChIKey of N-ethyl-5-(3-hydroxyprop-1-ynyl)-4-methyl-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide?
The InChIKey is INRDPQFPNPIJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-3-17(11-13-6-5-9-20-13)16(19)15-10-12(2)14(21-15)7-4-8-18/h10,13,18H,3,5-6,8-9,11H2,1-2H3.
What are the key properties of N-ethyl-5-(3-hydroxyprop-1-ynyl)-4-methyl-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide?
N-ethyl-5-(3-hydroxyprop-1-ynyl)-4-methyl-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide has a molecular weight of 307.42 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-(3-hydroxyprop-1-ynyl)-4-methyl-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide is sourced from PubChem (CID 79977343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).