butyl 7-hydroxy-4-oxo-2-phenylsulfanyl-5H-thieno[3,2-c]pyridine-6-carboxylate

C18H17NO4S2 — CID 67233453

IUPACbutyl 7-hydroxy-4-oxo-2-phenylsulfanyl-5H-thieno[3,2-c]pyridine-6-carboxylate
SMILESCCCCOC(=O)c1[nH]c(=O)c2cc(Sc3ccccc3)sc2c1O
InChIInChI=1S/C18H17NO4S2/c1-2-3-9-23-18(22)14-15(20)16-12(17(21)19-14)10-13(25-16)24-11-7-5-4-6-8-11/h4-8,10,20H,2-3,9H2,1H3,(H,19,21)
InChIKeyIICPNTSDQKOSQB-UHFFFAOYSA-N
MW375.47 g/mol
LogP4.40
Rot. Bonds6

About butyl 7-hydroxy-4-oxo-2-phenylsulfanyl-5H-thieno[3,2-c]pyridine-6-carboxylate

butyl 7-hydroxy-4-oxo-2-phenylsulfanyl-5H-thieno[3,2-c]pyridine-6-carboxylate (PubChem CID 67233453) has the molecular formula C18H17NO4S2 and a molecular weight of 375.47 g/mol. Its IUPAC name is butyl 7-hydroxy-4-oxo-2-phenylsulfanyl-5H-thieno[3,2-c]pyridine-6-carboxylate.

Molecular Properties

Compound Namebutyl 7-hydroxy-4-oxo-2-phenylsulfanyl-5H-thieno[3,2-c]pyridine-6-carboxylate
PubChem CID67233453
Molecular FormulaC18H17NO4S2
Molecular Weight375.47 g/mol
Exact Mass375.06
IUPAC Namebutyl 7-hydroxy-4-oxo-2-phenylsulfanyl-5H-thieno[3,2-c]pyridine-6-carboxylate
SMILESCCCCOC(=O)c1[nH]c(=O)c2cc(Sc3ccccc3)sc2c1O
InChIInChI=1S/C18H17NO4S2/c1-2-3-9-23-18(22)14-15(20)16-12(17(21)19-14)10-13(25-16)24-11-7-5-4-6-8-11/h4-8,10,20H,2-3,9H2,1H3,(H,19,21)
InChIKeyIICPNTSDQKOSQB-UHFFFAOYSA-N
XLogP4.40
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze butyl 7-hydroxy-4-oxo-2-phenylsulfanyl-5H-thieno[3,2-c]pyridine-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

butyl 7-[(2-benzyl-1,3-dioxol-4-yl)oxy]-4-hydroxy-1-oxo-2H-isoquinoline-3-carboxylate
CID 67110238
butyl 4-hydroxy-1-oxo-6-phenyl-5-sulfanylidene-2,6-dihydroisoquinoline-3-carboxylate
CID 174504498
butyl 6-[[2-(dimethylamino)-1,3-benzoxazol-5-yl]oxy]-4-hydroxy-1-oxo-2H-isoquinoline-3-carboxylate
CID 67110327
benzene;butyl 2-hydroxybenzoate;carbonic acid
CID 158989973
butyl 2-hydroxybenzoate;carbonic acid
CID 146405927
butyl 5-bromo-3-methyl-6-oxo-1H-pyridine-2-carboxylate
CID 118604455
butyl 7-phenylsulfanylisoquinoline-1-carboxylate
CID 174694977
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
(111C)butyl benzoate
CID 11994383
butyl benzoate;methane
CID 174523775
butyl benzoate;dihydrochloride
CID 141031125
dibutyl benzene-1,2-dicarboxylate
CID 69108201

Frequently Asked Questions

What is the IUPAC name of butyl 7-hydroxy-4-oxo-2-phenylsulfanyl-5H-thieno[3,2-c]pyridine-6-carboxylate?
The IUPAC name of butyl 7-hydroxy-4-oxo-2-phenylsulfanyl-5H-thieno[3,2-c]pyridine-6-carboxylate (CID 67233453) is butyl 7-hydroxy-4-oxo-2-phenylsulfanyl-5H-thieno[3,2-c]pyridine-6-carboxylate.
What is the SMILES notation for butyl 7-hydroxy-4-oxo-2-phenylsulfanyl-5H-thieno[3,2-c]pyridine-6-carboxylate?
The canonical SMILES for butyl 7-hydroxy-4-oxo-2-phenylsulfanyl-5H-thieno[3,2-c]pyridine-6-carboxylate is CCCCOC(=O)c1[nH]c(=O)c2cc(Sc3ccccc3)sc2c1O.
What is the InChIKey of butyl 7-hydroxy-4-oxo-2-phenylsulfanyl-5H-thieno[3,2-c]pyridine-6-carboxylate?
The InChIKey is IICPNTSDQKOSQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4S2/c1-2-3-9-23-18(22)14-15(20)16-12(17(21)19-14)10-13(25-16)24-11-7-5-4-6-8-11/h4-8,10,20H,2-3,9H2,1H3,(H,19,21).
What are the key properties of butyl 7-hydroxy-4-oxo-2-phenylsulfanyl-5H-thieno[3,2-c]pyridine-6-carboxylate?
butyl 7-hydroxy-4-oxo-2-phenylsulfanyl-5H-thieno[3,2-c]pyridine-6-carboxylate has a molecular weight of 375.47 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 7-hydroxy-4-oxo-2-phenylsulfanyl-5H-thieno[3,2-c]pyridine-6-carboxylate is sourced from PubChem (CID 67233453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).