ethyl 4-(5-iodo-2-methylsulfanylthiophen-3-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

C20H24INO3S2 — CID 4129895

IUPACethyl 4-(5-iodo-2-methylsulfanylthiophen-3-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cc(I)sc1SC
InChIInChI=1S/C20H24INO3S2/c1-6-25-18(24)15-10(2)22-12-8-20(3,4)9-13(23)17(12)16(15)11-7-14(21)27-19(11)26-5/h7,16,22H,6,8-9H2,1-5H3
InChIKeyLLSSBVQWKQMLQJ-UHFFFAOYSA-N
MW517.45 g/mol
LogP5.24
Rot. Bonds4

About ethyl 4-(5-iodo-2-methylsulfanylthiophen-3-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

ethyl 4-(5-iodo-2-methylsulfanylthiophen-3-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 4129895) has the molecular formula C20H24INO3S2 and a molecular weight of 517.45 g/mol. Its IUPAC name is ethyl 4-(5-iodo-2-methylsulfanylthiophen-3-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(5-iodo-2-methylsulfanylthiophen-3-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID4129895
Molecular FormulaC20H24INO3S2
Molecular Weight517.45 g/mol
Exact Mass517.02
IUPAC Nameethyl 4-(5-iodo-2-methylsulfanylthiophen-3-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cc(I)sc1SC
InChIInChI=1S/C20H24INO3S2/c1-6-25-18(24)15-10(2)22-12-8-20(3,4)9-13(23)17(12)16(15)11-7-14(21)27-19(11)26-5/h7,16,22H,6,8-9H2,1-5H3
InChIKeyLLSSBVQWKQMLQJ-UHFFFAOYSA-N
XLogP5.24
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.45
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5-iodo-2-methylsulfanylthiophen-3-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of ethyl 4-(5-iodo-2-methylsulfanylthiophen-3-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (CID 4129895) is ethyl 4-(5-iodo-2-methylsulfanylthiophen-3-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-(5-iodo-2-methylsulfanylthiophen-3-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for ethyl 4-(5-iodo-2-methylsulfanylthiophen-3-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cc(I)sc1SC.
What is the InChIKey of ethyl 4-(5-iodo-2-methylsulfanylthiophen-3-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is LLSSBVQWKQMLQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24INO3S2/c1-6-25-18(24)15-10(2)22-12-8-20(3,4)9-13(23)17(12)16(15)11-7-14(21)27-19(11)26-5/h7,16,22H,6,8-9H2,1-5H3.
What are the key properties of ethyl 4-(5-iodo-2-methylsulfanylthiophen-3-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
ethyl 4-(5-iodo-2-methylsulfanylthiophen-3-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 517.45 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5-iodo-2-methylsulfanylthiophen-3-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 4129895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).