N-[2-(dimethylamino)ethyl]-3-(3-hydroxyprop-1-ynyl)-N-(2-methylpropyl)thiophene-2-carboxamide

C16H24N2O2S — CID 63798421

IUPACN-[2-(dimethylamino)ethyl]-3-(3-hydroxyprop-1-ynyl)-N-(2-methylpropyl)thiophene-2-carboxamide
SMILESCC(C)CN(CCN(C)C)C(=O)c1sccc1C#CCO
InChIInChI=1S/C16H24N2O2S/c1-13(2)12-18(9-8-17(3)4)16(20)15-14(6-5-10-19)7-11-21-15/h7,11,13,19H,8-10,12H2,1-4H3
InChIKeyNLJSJKPINLYOOP-UHFFFAOYSA-N
MW308.45 g/mol
LogP1.75
Rot. Bonds6

About N-[2-(dimethylamino)ethyl]-3-(3-hydroxyprop-1-ynyl)-N-(2-methylpropyl)thiophene-2-carboxamide

N-[2-(dimethylamino)ethyl]-3-(3-hydroxyprop-1-ynyl)-N-(2-methylpropyl)thiophene-2-carboxamide (PubChem CID 63798421) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-3-(3-hydroxyprop-1-ynyl)-N-(2-methylpropyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-3-(3-hydroxyprop-1-ynyl)-N-(2-methylpropyl)thiophene-2-carboxamide
PubChem CID63798421
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC NameN-[2-(dimethylamino)ethyl]-3-(3-hydroxyprop-1-ynyl)-N-(2-methylpropyl)thiophene-2-carboxamide
SMILESCC(C)CN(CCN(C)C)C(=O)c1sccc1C#CCO
InChIInChI=1S/C16H24N2O2S/c1-13(2)12-18(9-8-17(3)4)16(20)15-14(6-5-10-19)7-11-21-15/h7,11,13,19H,8-10,12H2,1-4H3
InChIKeyNLJSJKPINLYOOP-UHFFFAOYSA-N
XLogP1.75
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 51.75
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

N-ethyl-3-(3-hydroxyprop-1-ynyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]thiophene-2-carboxamide
CID 63798173
3-(3-hydroxyprop-1-ynyl)-N-methyl-N-(2-methylbutan-2-yl)thiophene-2-carboxamide
CID 63960346
N-[2-(dimethylamino)propyl]-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
CID 63796281
methyl 2-[[3-(3-hydroxyprop-1-ynyl)thiophene-2-carbonyl]-propylamino]acetate
CID 63798419
3-(3-hydroxyprop-1-ynyl)-N-methyl-N-[3-(methylamino)-3-oxopropyl]thiophene-2-carboxamide
CID 106917655
N-(2-ethoxyethyl)-3-(3-hydroxyprop-1-ynyl)-N-methylthiophene-2-carboxamide
CID 81062453
N-ethyl-N-(furan-2-ylmethyl)-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
CID 63798156
3-(3-hydroxyprop-1-ynyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)thiophene-2-carboxamide
CID 112663407
N-(2-cyanoethyl)-3-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)thiophene-2-carboxamide
CID 63797540
3-(3-hydroxyprop-1-ynyl)-N-methyl-N-(2-pyridin-4-ylethyl)thiophene-2-carboxamide
CID 63796409
3-(3-aminoprop-1-ynyl)-N,N-dipropylthiophene-2-carboxamide
CID 63801431
N-[2-(dimethylcarbamoylamino)ethyl]-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
CID 83115570

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-3-(3-hydroxyprop-1-ynyl)-N-(2-methylpropyl)thiophene-2-carboxamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-3-(3-hydroxyprop-1-ynyl)-N-(2-methylpropyl)thiophene-2-carboxamide (CID 63798421) is N-[2-(dimethylamino)ethyl]-3-(3-hydroxyprop-1-ynyl)-N-(2-methylpropyl)thiophene-2-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-3-(3-hydroxyprop-1-ynyl)-N-(2-methylpropyl)thiophene-2-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-3-(3-hydroxyprop-1-ynyl)-N-(2-methylpropyl)thiophene-2-carboxamide is CC(C)CN(CCN(C)C)C(=O)c1sccc1C#CCO.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-3-(3-hydroxyprop-1-ynyl)-N-(2-methylpropyl)thiophene-2-carboxamide?
The InChIKey is NLJSJKPINLYOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-13(2)12-18(9-8-17(3)4)16(20)15-14(6-5-10-19)7-11-21-15/h7,11,13,19H,8-10,12H2,1-4H3.
What are the key properties of N-[2-(dimethylamino)ethyl]-3-(3-hydroxyprop-1-ynyl)-N-(2-methylpropyl)thiophene-2-carboxamide?
N-[2-(dimethylamino)ethyl]-3-(3-hydroxyprop-1-ynyl)-N-(2-methylpropyl)thiophene-2-carboxamide has a molecular weight of 308.45 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-3-(3-hydroxyprop-1-ynyl)-N-(2-methylpropyl)thiophene-2-carboxamide is sourced from PubChem (CID 63798421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).