4-[(2-acetyl-5-tert-butylthiophen-3-yl)amino]-4-oxobut-2-enoic acid

C14H17NO4S — CID 2756271

IUPAC4-[(2-acetyl-5-tert-butylthiophen-3-yl)amino]-4-oxobut-2-enoic acid
SMILESCC(=O)c1sc(C(C)(C)C)cc1NC(=O)C=CC(=O)O
InChIInChI=1S/C14H17NO4S/c1-8(16)13-9(7-10(20-13)14(2,3)4)15-11(17)5-6-12(18)19/h5-7H,1-4H3,(H,15,17)(H,18,19)
InChIKeyRFDXNTPEFDOROE-UHFFFAOYSA-N
MW295.36 g/mol
LogP2.83
Rot. Bonds4

About 4-[(2-acetyl-5-tert-butylthiophen-3-yl)amino]-4-oxobut-2-enoic acid

4-[(2-acetyl-5-tert-butylthiophen-3-yl)amino]-4-oxobut-2-enoic acid (PubChem CID 2756271) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is 4-[(2-acetyl-5-tert-butylthiophen-3-yl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[(2-acetyl-5-tert-butylthiophen-3-yl)amino]-4-oxobut-2-enoic acid
PubChem CID2756271
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Name4-[(2-acetyl-5-tert-butylthiophen-3-yl)amino]-4-oxobut-2-enoic acid
SMILESCC(=O)c1sc(C(C)(C)C)cc1NC(=O)C=CC(=O)O
InChIInChI=1S/C14H17NO4S/c1-8(16)13-9(7-10(20-13)14(2,3)4)15-11(17)5-6-12(18)19/h5-7H,1-4H3,(H,15,17)(H,18,19)
InChIKeyRFDXNTPEFDOROE-UHFFFAOYSA-N
XLogP2.83
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 52.83
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-[(2-acetyl-5-tert-butylthiophen-3-yl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[(2-acetyl-5-tert-butylthiophen-3-yl)amino]-4-oxobut-2-enoic acid (CID 2756271) is 4-[(2-acetyl-5-tert-butylthiophen-3-yl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[(2-acetyl-5-tert-butylthiophen-3-yl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[(2-acetyl-5-tert-butylthiophen-3-yl)amino]-4-oxobut-2-enoic acid is CC(=O)c1sc(C(C)(C)C)cc1NC(=O)C=CC(=O)O.
What is the InChIKey of 4-[(2-acetyl-5-tert-butylthiophen-3-yl)amino]-4-oxobut-2-enoic acid?
The InChIKey is RFDXNTPEFDOROE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4S/c1-8(16)13-9(7-10(20-13)14(2,3)4)15-11(17)5-6-12(18)19/h5-7H,1-4H3,(H,15,17)(H,18,19).
What are the key properties of 4-[(2-acetyl-5-tert-butylthiophen-3-yl)amino]-4-oxobut-2-enoic acid?
4-[(2-acetyl-5-tert-butylthiophen-3-yl)amino]-4-oxobut-2-enoic acid has a molecular weight of 295.36 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-acetyl-5-tert-butylthiophen-3-yl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 2756271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).