N-ethyl-5-(4-hydroxybut-1-ynyl)-4-methyl-N-[2-(methylamino)-2-oxoethyl]thiophene-2-carboxamide

C15H20N2O3S — CID 79977762

IUPACN-ethyl-5-(4-hydroxybut-1-ynyl)-4-methyl-N-[2-(methylamino)-2-oxoethyl]thiophene-2-carboxamide
SMILESCCN(CC(=O)NC)C(=O)c1cc(C)c(C#CCCO)s1
InChIInChI=1S/C15H20N2O3S/c1-4-17(10-14(19)16-3)15(20)13-9-11(2)12(21-13)7-5-6-8-18/h9,18H,4,6,8,10H2,1-3H3,(H,16,19)
InChIKeyPMDSNEBCWUSEEM-UHFFFAOYSA-N
MW308.40 g/mol
LogP1.00
Rot. Bonds5

About N-ethyl-5-(4-hydroxybut-1-ynyl)-4-methyl-N-[2-(methylamino)-2-oxoethyl]thiophene-2-carboxamide

N-ethyl-5-(4-hydroxybut-1-ynyl)-4-methyl-N-[2-(methylamino)-2-oxoethyl]thiophene-2-carboxamide (PubChem CID 79977762) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is N-ethyl-5-(4-hydroxybut-1-ynyl)-4-methyl-N-[2-(methylamino)-2-oxoethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-ethyl-5-(4-hydroxybut-1-ynyl)-4-methyl-N-[2-(methylamino)-2-oxoethyl]thiophene-2-carboxamide
PubChem CID79977762
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC NameN-ethyl-5-(4-hydroxybut-1-ynyl)-4-methyl-N-[2-(methylamino)-2-oxoethyl]thiophene-2-carboxamide
SMILESCCN(CC(=O)NC)C(=O)c1cc(C)c(C#CCCO)s1
InChIInChI=1S/C15H20N2O3S/c1-4-17(10-14(19)16-3)15(20)13-9-11(2)12(21-13)7-5-6-8-18/h9,18H,4,6,8,10H2,1-3H3,(H,16,19)
InChIKeyPMDSNEBCWUSEEM-UHFFFAOYSA-N
XLogP1.00
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-(4-hydroxybut-1-ynyl)-4-methyl-N-[2-(methylamino)-2-oxoethyl]thiophene-2-carboxamide?
The IUPAC name of N-ethyl-5-(4-hydroxybut-1-ynyl)-4-methyl-N-[2-(methylamino)-2-oxoethyl]thiophene-2-carboxamide (CID 79977762) is N-ethyl-5-(4-hydroxybut-1-ynyl)-4-methyl-N-[2-(methylamino)-2-oxoethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-ethyl-5-(4-hydroxybut-1-ynyl)-4-methyl-N-[2-(methylamino)-2-oxoethyl]thiophene-2-carboxamide?
The canonical SMILES for N-ethyl-5-(4-hydroxybut-1-ynyl)-4-methyl-N-[2-(methylamino)-2-oxoethyl]thiophene-2-carboxamide is CCN(CC(=O)NC)C(=O)c1cc(C)c(C#CCCO)s1.
What is the InChIKey of N-ethyl-5-(4-hydroxybut-1-ynyl)-4-methyl-N-[2-(methylamino)-2-oxoethyl]thiophene-2-carboxamide?
The InChIKey is PMDSNEBCWUSEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-4-17(10-14(19)16-3)15(20)13-9-11(2)12(21-13)7-5-6-8-18/h9,18H,4,6,8,10H2,1-3H3,(H,16,19).
What are the key properties of N-ethyl-5-(4-hydroxybut-1-ynyl)-4-methyl-N-[2-(methylamino)-2-oxoethyl]thiophene-2-carboxamide?
N-ethyl-5-(4-hydroxybut-1-ynyl)-4-methyl-N-[2-(methylamino)-2-oxoethyl]thiophene-2-carboxamide has a molecular weight of 308.40 g/mol, XLogP of 1.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-(4-hydroxybut-1-ynyl)-4-methyl-N-[2-(methylamino)-2-oxoethyl]thiophene-2-carboxamide is sourced from PubChem (CID 79977762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).