methyl 4-[methyl(2-thiophen-2-ylethyl)amino]-4-oxobutanoate

C12H17NO3S — CID 110733429

IUPACmethyl 4-[methyl(2-thiophen-2-ylethyl)amino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N(C)CCc1cccs1
InChIInChI=1S/C12H17NO3S/c1-13(8-7-10-4-3-9-17-10)11(14)5-6-12(15)16-2/h3-4,9H,5-8H2,1-2H3
InChIKeyMJBRLTWYUYIJBC-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.70
Rot. Bonds6

About methyl 4-[methyl(2-thiophen-2-ylethyl)amino]-4-oxobutanoate

methyl 4-[methyl(2-thiophen-2-ylethyl)amino]-4-oxobutanoate (PubChem CID 110733429) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is methyl 4-[methyl(2-thiophen-2-ylethyl)amino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[methyl(2-thiophen-2-ylethyl)amino]-4-oxobutanoate
PubChem CID110733429
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Namemethyl 4-[methyl(2-thiophen-2-ylethyl)amino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N(C)CCc1cccs1
InChIInChI=1S/C12H17NO3S/c1-13(8-7-10-4-3-9-17-10)11(14)5-6-12(15)16-2/h3-4,9H,5-8H2,1-2H3
InChIKeyMJBRLTWYUYIJBC-UHFFFAOYSA-N
XLogP1.70
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-3-sulfanyl-N-(2-thiophen-2-ylethyl)propanamide
CID 107032192
5-[methyl(2-thiophen-2-ylethyl)amino]-5-oxopentanoic acid
CID 79476519
4-amino-N-methyl-N-(2-thiophen-2-ylethyl)pentanamide
CID 79494506
2-[2-[methyl(2-thiophen-2-ylethyl)amino]-2-oxoethoxy]acetic acid
CID 79476518
2-(4-methoxyphenyl)-N-methyl-N-(2-thiophen-2-ylethyl)acetamide
CID 110733443
N-methyl-3-thiophen-2-yl-N-(thiophen-2-ylmethyl)propanamide
CID 110733634
2-(cyclopropylmethylamino)-N-methyl-N-(2-thiophen-2-ylethyl)acetamide;hydrochloride
CID 119807077
ethyl 2-[methyl(3-thiophen-2-ylpropanoyl)amino]acetate
CID 55003743
3-methyl-5-[methyl(2-thiophen-2-ylethyl)amino]-5-oxopentanoic acid
CID 79475565
2-amino-3-methoxy-N-methyl-N-(2-thiophen-2-ylethyl)propanamide;hydrochloride
CID 120991220
3-[ethyl-[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]propanoic acid
CID 79487712
2-(2-fluorophenoxy)-N-methyl-N-(2-thiophen-2-ylethyl)acetamide
CID 110733468

Frequently Asked Questions

What is the IUPAC name of methyl 4-[methyl(2-thiophen-2-ylethyl)amino]-4-oxobutanoate?
The IUPAC name of methyl 4-[methyl(2-thiophen-2-ylethyl)amino]-4-oxobutanoate (CID 110733429) is methyl 4-[methyl(2-thiophen-2-ylethyl)amino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[methyl(2-thiophen-2-ylethyl)amino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[methyl(2-thiophen-2-ylethyl)amino]-4-oxobutanoate is COC(=O)CCC(=O)N(C)CCc1cccs1.
What is the InChIKey of methyl 4-[methyl(2-thiophen-2-ylethyl)amino]-4-oxobutanoate?
The InChIKey is MJBRLTWYUYIJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-13(8-7-10-4-3-9-17-10)11(14)5-6-12(15)16-2/h3-4,9H,5-8H2,1-2H3.
What are the key properties of methyl 4-[methyl(2-thiophen-2-ylethyl)amino]-4-oxobutanoate?
methyl 4-[methyl(2-thiophen-2-ylethyl)amino]-4-oxobutanoate has a molecular weight of 255.34 g/mol, XLogP of 1.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[methyl(2-thiophen-2-ylethyl)amino]-4-oxobutanoate is sourced from PubChem (CID 110733429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).