4-(5-chlorothiophen-2-yl)-3-formamido-4-oxobutanoic acid

C9H8ClNO4S — CID 87440400

IUPAC4-(5-chlorothiophen-2-yl)-3-formamido-4-oxobutanoic acid
SMILESO=CNC(CC(=O)O)C(=O)c1ccc(Cl)s1
InChIInChI=1S/C9H8ClNO4S/c10-7-2-1-6(16-7)9(15)5(11-4-12)3-8(13)14/h1-2,4-5H,3H2,(H,11,12)(H,13,14)
InChIKeyXEANYZWRBUFVMO-UHFFFAOYSA-N
MW261.69 g/mol
LogP1.17
Rot. Bonds6

About 4-(5-chlorothiophen-2-yl)-3-formamido-4-oxobutanoic acid

4-(5-chlorothiophen-2-yl)-3-formamido-4-oxobutanoic acid (PubChem CID 87440400) has the molecular formula C9H8ClNO4S and a molecular weight of 261.69 g/mol. Its IUPAC name is 4-(5-chlorothiophen-2-yl)-3-formamido-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(5-chlorothiophen-2-yl)-3-formamido-4-oxobutanoic acid
PubChem CID87440400
Molecular FormulaC9H8ClNO4S
Molecular Weight261.69 g/mol
Exact Mass260.99
IUPAC Name4-(5-chlorothiophen-2-yl)-3-formamido-4-oxobutanoic acid
SMILESO=CNC(CC(=O)O)C(=O)c1ccc(Cl)s1
InChIInChI=1S/C9H8ClNO4S/c10-7-2-1-6(16-7)9(15)5(11-4-12)3-8(13)14/h1-2,4-5H,3H2,(H,11,12)(H,13,14)
InChIKeyXEANYZWRBUFVMO-UHFFFAOYSA-N
XLogP1.17
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.69
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(5-chlorothiophene-2-carbonyl)-methylamino]butanoic acid
CID 110836897
2-amino-3-(5-chlorothiophen-2-yl)-3-oxopropanoic acid
CID 116920482
2-[[2-(5-chlorothiophen-2-yl)-2-oxoethyl]amino]acetic acid
CID 82475711
1-(5-chlorothiophen-2-yl)-3-(diethylamino)-2-methylpropan-1-one
CID 112510682
3-[(5-chlorothiophene-2-carbonyl)amino]-3-phenylpropanoic acid
CID 43092663
4-[(5-chlorothiophene-2-carbonyl)amino]-3-methylbutanoic acid
CID 81064597
3-[[1-(5-chlorothiophen-2-yl)-1-oxopropan-2-yl]amino]propanoic acid
CID 112513571
2,3-dichloro-1-(5-chlorothiophen-2-yl)propan-1-one
CID 82117947
2-chloro-1-(5-chlorothiophen-2-yl)propan-1-one
CID 18409467
(2S)-5-amino-2-[(5-chlorothiophene-2-carbonyl)amino]-5-oxopentanoic acid
CID 61144475
(2S)-2-[(5-chlorothiophene-2-carbonyl)amino]-3-phenylpropanoic acid
CID 41250495
2-[butan-2-yl(ethyl)amino]-1-(5-chlorothiophen-2-yl)propan-1-one
CID 43795957

Frequently Asked Questions

What is the IUPAC name of 4-(5-chlorothiophen-2-yl)-3-formamido-4-oxobutanoic acid?
The IUPAC name of 4-(5-chlorothiophen-2-yl)-3-formamido-4-oxobutanoic acid (CID 87440400) is 4-(5-chlorothiophen-2-yl)-3-formamido-4-oxobutanoic acid.
What is the SMILES notation for 4-(5-chlorothiophen-2-yl)-3-formamido-4-oxobutanoic acid?
The canonical SMILES for 4-(5-chlorothiophen-2-yl)-3-formamido-4-oxobutanoic acid is O=CNC(CC(=O)O)C(=O)c1ccc(Cl)s1.
What is the InChIKey of 4-(5-chlorothiophen-2-yl)-3-formamido-4-oxobutanoic acid?
The InChIKey is XEANYZWRBUFVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO4S/c10-7-2-1-6(16-7)9(15)5(11-4-12)3-8(13)14/h1-2,4-5H,3H2,(H,11,12)(H,13,14).
What are the key properties of 4-(5-chlorothiophen-2-yl)-3-formamido-4-oxobutanoic acid?
4-(5-chlorothiophen-2-yl)-3-formamido-4-oxobutanoic acid has a molecular weight of 261.69 g/mol, XLogP of 1.17, 6 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)-3-formamido-4-oxobutanoic acid is sourced from PubChem (CID 87440400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).