methyl 3-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)amino]thiophene-2-carboxylate

C18H18N2O5S — CID 53007883

IUPACmethyl 3-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)c1cc2c([nH]c1=O)CC(C)(C)CC2=O
InChIInChI=1S/C18H18N2O5S/c1-18(2)7-12-9(13(21)8-18)6-10(16(23)20-12)15(22)19-11-4-5-26-14(11)17(24)25-3/h4-6H,7-8H2,1-3H3,(H,19,22)(H,20,23)
InChIKeyPJDWRZGXPHKESM-UHFFFAOYSA-N
MW374.42 g/mol
LogP2.63
Rot. Bonds3

About methyl 3-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)amino]thiophene-2-carboxylate

methyl 3-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)amino]thiophene-2-carboxylate (PubChem CID 53007883) has the molecular formula C18H18N2O5S and a molecular weight of 374.42 g/mol. Its IUPAC name is methyl 3-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)amino]thiophene-2-carboxylate
PubChem CID53007883
Molecular FormulaC18H18N2O5S
Molecular Weight374.42 g/mol
Exact Mass374.09
IUPAC Namemethyl 3-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)c1cc2c([nH]c1=O)CC(C)(C)CC2=O
InChIInChI=1S/C18H18N2O5S/c1-18(2)7-12-9(13(21)8-18)6-10(16(23)20-12)15(22)19-11-4-5-26-14(11)17(24)25-3/h4-6H,7-8H2,1-3H3,(H,19,22)(H,20,23)
InChIKeyPJDWRZGXPHKESM-UHFFFAOYSA-N
XLogP2.63
TPSA105.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)amino]thiophene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)amino]thiophene-2-carboxylate (CID 53007883) is methyl 3-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)c1cc2c([nH]c1=O)CC(C)(C)CC2=O.
What is the InChIKey of methyl 3-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)amino]thiophene-2-carboxylate?
The InChIKey is PJDWRZGXPHKESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5S/c1-18(2)7-12-9(13(21)8-18)6-10(16(23)20-12)15(22)19-11-4-5-26-14(11)17(24)25-3/h4-6H,7-8H2,1-3H3,(H,19,22)(H,20,23).
What are the key properties of methyl 3-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)amino]thiophene-2-carboxylate?
methyl 3-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)amino]thiophene-2-carboxylate has a molecular weight of 374.42 g/mol, XLogP of 2.63, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 53007883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).