4-[5-(dimethylamino)thiophen-2-yl]-5-hydroxy-2-(5-methylimino-2H-thiophen-2-yl)cyclopent-4-ene-1,3-dione

C16H16N2O3S2 — CID 126710064

IUPAC4-[5-(dimethylamino)thiophen-2-yl]-5-hydroxy-2-(5-methylimino-2H-thiophen-2-yl)cyclopent-4-ene-1,3-dione
SMILESC/N=C1\C=CC(C2C(=O)C(O)=C(c3ccc(N(C)C)s3)C2=O)S1
InChIInChI=1S/C16H16N2O3S2/c1-17-10-6-4-8(22-10)12-14(19)13(16(21)15(12)20)9-5-7-11(23-9)18(2)3/h4-8,12,21H,1-3H3/b17-10+
InChIKeyHXIYYWOWWRPUED-LICLKQGHSA-N
MW348.45 g/mol
LogP2.55
Rot. Bonds3

About 4-[5-(dimethylamino)thiophen-2-yl]-5-hydroxy-2-(5-methylimino-2H-thiophen-2-yl)cyclopent-4-ene-1,3-dione

4-[5-(dimethylamino)thiophen-2-yl]-5-hydroxy-2-(5-methylimino-2H-thiophen-2-yl)cyclopent-4-ene-1,3-dione (PubChem CID 126710064) has the molecular formula C16H16N2O3S2 and a molecular weight of 348.45 g/mol. Its IUPAC name is 4-[5-(dimethylamino)thiophen-2-yl]-5-hydroxy-2-(5-methylimino-2H-thiophen-2-yl)cyclopent-4-ene-1,3-dione.

Molecular Properties

Compound Name4-[5-(dimethylamino)thiophen-2-yl]-5-hydroxy-2-(5-methylimino-2H-thiophen-2-yl)cyclopent-4-ene-1,3-dione
PubChem CID126710064
Molecular FormulaC16H16N2O3S2
Molecular Weight348.45 g/mol
Exact Mass348.06
IUPAC Name4-[5-(dimethylamino)thiophen-2-yl]-5-hydroxy-2-(5-methylimino-2H-thiophen-2-yl)cyclopent-4-ene-1,3-dione
SMILESC/N=C1\C=CC(C2C(=O)C(O)=C(c3ccc(N(C)C)s3)C2=O)S1
InChIInChI=1S/C16H16N2O3S2/c1-17-10-6-4-8(22-10)12-14(19)13(16(21)15(12)20)9-5-7-11(23-9)18(2)3/h4-8,12,21H,1-3H3/b17-10+
InChIKeyHXIYYWOWWRPUED-LICLKQGHSA-N
XLogP2.55
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(dimethylamino)thiophen-2-yl]-5-hydroxy-2-(5-methylimino-2H-thiophen-2-yl)cyclopent-4-ene-1,3-dione?
The IUPAC name of 4-[5-(dimethylamino)thiophen-2-yl]-5-hydroxy-2-(5-methylimino-2H-thiophen-2-yl)cyclopent-4-ene-1,3-dione (CID 126710064) is 4-[5-(dimethylamino)thiophen-2-yl]-5-hydroxy-2-(5-methylimino-2H-thiophen-2-yl)cyclopent-4-ene-1,3-dione.
What is the SMILES notation for 4-[5-(dimethylamino)thiophen-2-yl]-5-hydroxy-2-(5-methylimino-2H-thiophen-2-yl)cyclopent-4-ene-1,3-dione?
The canonical SMILES for 4-[5-(dimethylamino)thiophen-2-yl]-5-hydroxy-2-(5-methylimino-2H-thiophen-2-yl)cyclopent-4-ene-1,3-dione is C/N=C1\C=CC(C2C(=O)C(O)=C(c3ccc(N(C)C)s3)C2=O)S1.
What is the InChIKey of 4-[5-(dimethylamino)thiophen-2-yl]-5-hydroxy-2-(5-methylimino-2H-thiophen-2-yl)cyclopent-4-ene-1,3-dione?
The InChIKey is HXIYYWOWWRPUED-LICLKQGHSA-N. The full InChI is InChI=1S/C16H16N2O3S2/c1-17-10-6-4-8(22-10)12-14(19)13(16(21)15(12)20)9-5-7-11(23-9)18(2)3/h4-8,12,21H,1-3H3/b17-10+.
What are the key properties of 4-[5-(dimethylamino)thiophen-2-yl]-5-hydroxy-2-(5-methylimino-2H-thiophen-2-yl)cyclopent-4-ene-1,3-dione?
4-[5-(dimethylamino)thiophen-2-yl]-5-hydroxy-2-(5-methylimino-2H-thiophen-2-yl)cyclopent-4-ene-1,3-dione has a molecular weight of 348.45 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(dimethylamino)thiophen-2-yl]-5-hydroxy-2-(5-methylimino-2H-thiophen-2-yl)cyclopent-4-ene-1,3-dione is sourced from PubChem (CID 126710064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).