N-[2-(dimethylamino)-2-oxoethyl]-5-(4-hydroxybut-1-ynyl)-N,4-dimethylthiophene-2-carboxamide

C15H20N2O3S — CID 79976918

IUPACN-[2-(dimethylamino)-2-oxoethyl]-5-(4-hydroxybut-1-ynyl)-N,4-dimethylthiophene-2-carboxamide
SMILESCc1cc(C(=O)N(C)CC(=O)N(C)C)sc1C#CCCO
InChIInChI=1S/C15H20N2O3S/c1-11-9-13(21-12(11)7-5-6-8-18)15(20)17(4)10-14(19)16(2)3/h9,18H,6,8,10H2,1-4H3
InChIKeyVMPNMJXFTWAWHM-UHFFFAOYSA-N
MW308.40 g/mol
LogP0.95
Rot. Bonds4

About N-[2-(dimethylamino)-2-oxoethyl]-5-(4-hydroxybut-1-ynyl)-N,4-dimethylthiophene-2-carboxamide

N-[2-(dimethylamino)-2-oxoethyl]-5-(4-hydroxybut-1-ynyl)-N,4-dimethylthiophene-2-carboxamide (PubChem CID 79976918) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is N-[2-(dimethylamino)-2-oxoethyl]-5-(4-hydroxybut-1-ynyl)-N,4-dimethylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)-2-oxoethyl]-5-(4-hydroxybut-1-ynyl)-N,4-dimethylthiophene-2-carboxamide
PubChem CID79976918
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC NameN-[2-(dimethylamino)-2-oxoethyl]-5-(4-hydroxybut-1-ynyl)-N,4-dimethylthiophene-2-carboxamide
SMILESCc1cc(C(=O)N(C)CC(=O)N(C)C)sc1C#CCCO
InChIInChI=1S/C15H20N2O3S/c1-11-9-13(21-12(11)7-5-6-8-18)15(20)17(4)10-14(19)16(2)3/h9,18H,6,8,10H2,1-4H3
InChIKeyVMPNMJXFTWAWHM-UHFFFAOYSA-N
XLogP0.95
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 50.95
H-Bond Donors ≤ 51
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-[2-(dimethylamino)-2-oxoethyl]-5-(4-hydroxybut-1-ynyl)-N,4-dimethylthiophene-2-carboxamide?
The IUPAC name of N-[2-(dimethylamino)-2-oxoethyl]-5-(4-hydroxybut-1-ynyl)-N,4-dimethylthiophene-2-carboxamide (CID 79976918) is N-[2-(dimethylamino)-2-oxoethyl]-5-(4-hydroxybut-1-ynyl)-N,4-dimethylthiophene-2-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)-2-oxoethyl]-5-(4-hydroxybut-1-ynyl)-N,4-dimethylthiophene-2-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)-2-oxoethyl]-5-(4-hydroxybut-1-ynyl)-N,4-dimethylthiophene-2-carboxamide is Cc1cc(C(=O)N(C)CC(=O)N(C)C)sc1C#CCCO.
What is the InChIKey of N-[2-(dimethylamino)-2-oxoethyl]-5-(4-hydroxybut-1-ynyl)-N,4-dimethylthiophene-2-carboxamide?
The InChIKey is VMPNMJXFTWAWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-11-9-13(21-12(11)7-5-6-8-18)15(20)17(4)10-14(19)16(2)3/h9,18H,6,8,10H2,1-4H3.
What are the key properties of N-[2-(dimethylamino)-2-oxoethyl]-5-(4-hydroxybut-1-ynyl)-N,4-dimethylthiophene-2-carboxamide?
N-[2-(dimethylamino)-2-oxoethyl]-5-(4-hydroxybut-1-ynyl)-N,4-dimethylthiophene-2-carboxamide has a molecular weight of 308.40 g/mol, XLogP of 0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-2-oxoethyl]-5-(4-hydroxybut-1-ynyl)-N,4-dimethylthiophene-2-carboxamide is sourced from PubChem (CID 79976918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).