butyl 2-methyl-4-[2-[(4-methylphenyl)methylsulfanyl]phenyl]-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate

C27H29NO4S — CID 13242017

IUPACbutyl 2-methyl-4-[2-[(4-methylphenyl)methylsulfanyl]phenyl]-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate
SMILESCCCCOC(=O)C1=C(C)NC2=C(C(=O)OC2)C1c1ccccc1SCc1ccc(C)cc1
InChIInChI=1S/C27H29NO4S/c1-4-5-14-31-26(29)23-18(3)28-21-15-32-27(30)25(21)24(23)20-8-6-7-9-22(20)33-16-19-12-10-17(2)11-13-19/h6-13,24,28H,4-5,14-16H2,1-3H3
InChIKeyYCRQHLYVPHBGSD-UHFFFAOYSA-N
MW463.60 g/mol
LogP5.40
Rot. Bonds8

About butyl 2-methyl-4-[2-[(4-methylphenyl)methylsulfanyl]phenyl]-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate

butyl 2-methyl-4-[2-[(4-methylphenyl)methylsulfanyl]phenyl]-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate (PubChem CID 13242017) has the molecular formula C27H29NO4S and a molecular weight of 463.60 g/mol. Its IUPAC name is butyl 2-methyl-4-[2-[(4-methylphenyl)methylsulfanyl]phenyl]-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate.

Molecular Properties

Compound Namebutyl 2-methyl-4-[2-[(4-methylphenyl)methylsulfanyl]phenyl]-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate
PubChem CID13242017
Molecular FormulaC27H29NO4S
Molecular Weight463.60 g/mol
Exact Mass463.18
IUPAC Namebutyl 2-methyl-4-[2-[(4-methylphenyl)methylsulfanyl]phenyl]-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate
SMILESCCCCOC(=O)C1=C(C)NC2=C(C(=O)OC2)C1c1ccccc1SCc1ccc(C)cc1
InChIInChI=1S/C27H29NO4S/c1-4-5-14-31-26(29)23-18(3)28-21-15-32-27(30)25(21)24(23)20-8-6-7-9-22(20)33-16-19-12-10-17(2)11-13-19/h6-13,24,28H,4-5,14-16H2,1-3H3
InChIKeyYCRQHLYVPHBGSD-UHFFFAOYSA-N
XLogP5.40
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.60
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze butyl 2-methyl-4-[2-[(4-methylphenyl)methylsulfanyl]phenyl]-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-(2-butylsulfanylphenyl)-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate
CID 13242031
ethyl 2-methyl-5-oxo-4-(2-phenylsulfanylphenyl)-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate
CID 13242073
ethyl 4-(2-methoxycarbonylphenyl)-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate
CID 13242030
ethyl (4S)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methane;molecular hydrogen
CID 162519189
ethyl 2-methyl-4-(2-methyl-1-oxidopyridin-1-ium-3-yl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate
CID 70489228
ethyl 4-(2-benzylsulfanylphenyl)-2-methyl-5-oxo-1-propyl-4,7-dihydrofuro[3,4-b]pyridine-3-carboxylate
CID 13242018
ethyl 4-(2-benzylsulfanylphenyl)-5-cyano-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 13242104
2-[benzyl(methyl)amino]ethyl 2-methyl-4-[3-(4-methylphenyl)quinolin-5-yl]-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate
CID 15235853
butyl 4-(2-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2848281
butyl 2,7,7-trimethyl-4-(4-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 625829
pentyl 4-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3105965
methyl 2-ethyl-4-(2-ethyl-3-fluorophenyl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methyl 4-(2-ethyl-3-fluorophenyl)-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate
CID 175883059

Frequently Asked Questions

What is the IUPAC name of butyl 2-methyl-4-[2-[(4-methylphenyl)methylsulfanyl]phenyl]-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate?
The IUPAC name of butyl 2-methyl-4-[2-[(4-methylphenyl)methylsulfanyl]phenyl]-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate (CID 13242017) is butyl 2-methyl-4-[2-[(4-methylphenyl)methylsulfanyl]phenyl]-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate.
What is the SMILES notation for butyl 2-methyl-4-[2-[(4-methylphenyl)methylsulfanyl]phenyl]-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate?
The canonical SMILES for butyl 2-methyl-4-[2-[(4-methylphenyl)methylsulfanyl]phenyl]-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate is CCCCOC(=O)C1=C(C)NC2=C(C(=O)OC2)C1c1ccccc1SCc1ccc(C)cc1.
What is the InChIKey of butyl 2-methyl-4-[2-[(4-methylphenyl)methylsulfanyl]phenyl]-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate?
The InChIKey is YCRQHLYVPHBGSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO4S/c1-4-5-14-31-26(29)23-18(3)28-21-15-32-27(30)25(21)24(23)20-8-6-7-9-22(20)33-16-19-12-10-17(2)11-13-19/h6-13,24,28H,4-5,14-16H2,1-3H3.
What are the key properties of butyl 2-methyl-4-[2-[(4-methylphenyl)methylsulfanyl]phenyl]-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate?
butyl 2-methyl-4-[2-[(4-methylphenyl)methylsulfanyl]phenyl]-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate has a molecular weight of 463.60 g/mol, XLogP of 5.40, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-methyl-4-[2-[(4-methylphenyl)methylsulfanyl]phenyl]-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate is sourced from PubChem (CID 13242017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).