4-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid

C11H13ClN2O4S — CID 61440000

IUPAC4-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid
SMILESCN(Cc1ccc(Cl)s1)C(=O)NC(=O)CCC(=O)O
InChIInChI=1S/C11H13ClN2O4S/c1-14(6-7-2-3-8(12)19-7)11(18)13-9(15)4-5-10(16)17/h2-3H,4-6H2,1H3,(H,16,17)(H,13,15,18)
InChIKeyUJFXSQSLTHLKFS-UHFFFAOYSA-N
MW304.75 g/mol
LogP1.93
Rot. Bonds5

About 4-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid

4-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid (PubChem CID 61440000) has the molecular formula C11H13ClN2O4S and a molecular weight of 304.75 g/mol. Its IUPAC name is 4-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid
PubChem CID61440000
Molecular FormulaC11H13ClN2O4S
Molecular Weight304.75 g/mol
Exact Mass304.03
IUPAC Name4-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid
SMILESCN(Cc1ccc(Cl)s1)C(=O)NC(=O)CCC(=O)O
InChIInChI=1S/C11H13ClN2O4S/c1-14(6-7-2-3-8(12)19-7)11(18)13-9(15)4-5-10(16)17/h2-3H,4-6H2,1H3,(H,16,17)(H,13,15,18)
InChIKeyUJFXSQSLTHLKFS-UHFFFAOYSA-N
XLogP1.93
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.75
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

7-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]heptanoic acid
CID 61440245
2-[[2-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]acetyl]amino]acetic acid
CID 61440287
5-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]hexanoic acid
CID 82849068
(2S)-2-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]pentanedioic acid
CID 61439625
6-[(5-chlorothiophen-2-yl)methyl-methylamino]-6-oxohexanoic acid
CID 54874852
1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-1-methylurea
CID 47107929
5-[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]-5-oxopentanoic acid
CID 43527721
(2S)-2-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]-3-hydroxypropanoic acid
CID 61439670
4-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]-4-oxobutanoic acid
CID 43528496
3-[[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]methyl]pentanoic acid
CID 81069269
N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-3-oxobutanamide
CID 60951660
4-[2-(5-chlorothiophen-2-yl)ethylamino]-4-oxobutanoic acid
CID 103925944

Frequently Asked Questions

What is the IUPAC name of 4-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid (CID 61440000) is 4-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid is CN(Cc1ccc(Cl)s1)C(=O)NC(=O)CCC(=O)O.
What is the InChIKey of 4-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid?
The InChIKey is UJFXSQSLTHLKFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O4S/c1-14(6-7-2-3-8(12)19-7)11(18)13-9(15)4-5-10(16)17/h2-3H,4-6H2,1H3,(H,16,17)(H,13,15,18).
What are the key properties of 4-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid?
4-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid has a molecular weight of 304.75 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 61440000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).