4-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]-3-methoxybutanoic acid

C12H14ClNO4S — CID 103152383

IUPAC4-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]-3-methoxybutanoic acid
SMILESCOC(CNC(=O)/C=C/c1ccc(Cl)s1)CC(=O)O
InChIInChI=1S/C12H14ClNO4S/c1-18-8(6-12(16)17)7-14-11(15)5-3-9-2-4-10(13)19-9/h2-5,8H,6-7H2,1H3,(H,14,15)(H,16,17)/b5-3+
InChIKeyGYBKNIPHDYTSGL-HWKANZROSA-N
MW303.77 g/mol
LogP2.02
Rot. Bonds7

About 4-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]-3-methoxybutanoic acid

4-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]-3-methoxybutanoic acid (PubChem CID 103152383) has the molecular formula C12H14ClNO4S and a molecular weight of 303.77 g/mol. Its IUPAC name is 4-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]-3-methoxybutanoic acid.

Molecular Properties

Compound Name4-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]-3-methoxybutanoic acid
PubChem CID103152383
Molecular FormulaC12H14ClNO4S
Molecular Weight303.77 g/mol
Exact Mass303.03
IUPAC Name4-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]-3-methoxybutanoic acid
SMILESCOC(CNC(=O)/C=C/c1ccc(Cl)s1)CC(=O)O
InChIInChI=1S/C12H14ClNO4S/c1-18-8(6-12(16)17)7-14-11(15)5-3-9-2-4-10(13)19-9/h2-5,8H,6-7H2,1H3,(H,14,15)(H,16,17)/b5-3+
InChIKeyGYBKNIPHDYTSGL-HWKANZROSA-N
XLogP2.02
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.77
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]-3-methoxybutanoic acid?
The IUPAC name of 4-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]-3-methoxybutanoic acid (CID 103152383) is 4-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]-3-methoxybutanoic acid.
What is the SMILES notation for 4-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]-3-methoxybutanoic acid?
The canonical SMILES for 4-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]-3-methoxybutanoic acid is COC(CNC(=O)/C=C/c1ccc(Cl)s1)CC(=O)O.
What is the InChIKey of 4-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]-3-methoxybutanoic acid?
The InChIKey is GYBKNIPHDYTSGL-HWKANZROSA-N. The full InChI is InChI=1S/C12H14ClNO4S/c1-18-8(6-12(16)17)7-14-11(15)5-3-9-2-4-10(13)19-9/h2-5,8H,6-7H2,1H3,(H,14,15)(H,16,17)/b5-3+.
What are the key properties of 4-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]-3-methoxybutanoic acid?
4-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]-3-methoxybutanoic acid has a molecular weight of 303.77 g/mol, XLogP of 2.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]-3-methoxybutanoic acid is sourced from PubChem (CID 103152383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).