N-(4-tert-butyl-2-fluoro-5-hydroxyphenyl)-7-oxo-6,7a-dihydro-3aH-thieno[3,2-b]pyridine-6-carboxamide

C18H19FN2O3S — CID 91514693

IUPACN-(4-tert-butyl-2-fluoro-5-hydroxyphenyl)-7-oxo-6,7a-dihydro-3aH-thieno[3,2-b]pyridine-6-carboxamide
SMILESCC(C)(C)c1cc(F)c(NC(=O)C2C=NC3C=CSC3C2=O)cc1O
InChIInChI=1S/C18H19FN2O3S/c1-18(2,3)10-6-11(19)13(7-14(10)22)21-17(24)9-8-20-12-4-5-25-16(12)15(9)23/h4-9,12,16,22H,1-3H3,(H,21,24)
InChIKeyKHOPLMGLSQKYBB-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.03
Rot. Bonds2

About N-(4-tert-butyl-2-fluoro-5-hydroxyphenyl)-7-oxo-6,7a-dihydro-3aH-thieno[3,2-b]pyridine-6-carboxamide

N-(4-tert-butyl-2-fluoro-5-hydroxyphenyl)-7-oxo-6,7a-dihydro-3aH-thieno[3,2-b]pyridine-6-carboxamide (PubChem CID 91514693) has the molecular formula C18H19FN2O3S and a molecular weight of 362.43 g/mol. Its IUPAC name is N-(4-tert-butyl-2-fluoro-5-hydroxyphenyl)-7-oxo-6,7a-dihydro-3aH-thieno[3,2-b]pyridine-6-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butyl-2-fluoro-5-hydroxyphenyl)-7-oxo-6,7a-dihydro-3aH-thieno[3,2-b]pyridine-6-carboxamide
PubChem CID91514693
Molecular FormulaC18H19FN2O3S
Molecular Weight362.43 g/mol
Exact Mass362.11
IUPAC NameN-(4-tert-butyl-2-fluoro-5-hydroxyphenyl)-7-oxo-6,7a-dihydro-3aH-thieno[3,2-b]pyridine-6-carboxamide
SMILESCC(C)(C)c1cc(F)c(NC(=O)C2C=NC3C=CSC3C2=O)cc1O
InChIInChI=1S/C18H19FN2O3S/c1-18(2,3)10-6-11(19)13(7-14(10)22)21-17(24)9-8-20-12-4-5-25-16(12)15(9)23/h4-9,12,16,22H,1-3H3,(H,21,24)
InChIKeyKHOPLMGLSQKYBB-UHFFFAOYSA-N
XLogP3.03
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butyl-2-fluoro-5-hydroxyphenyl)-7-oxo-6,7a-dihydro-3aH-thieno[3,2-b]pyridine-6-carboxamide?
The IUPAC name of N-(4-tert-butyl-2-fluoro-5-hydroxyphenyl)-7-oxo-6,7a-dihydro-3aH-thieno[3,2-b]pyridine-6-carboxamide (CID 91514693) is N-(4-tert-butyl-2-fluoro-5-hydroxyphenyl)-7-oxo-6,7a-dihydro-3aH-thieno[3,2-b]pyridine-6-carboxamide.
What is the SMILES notation for N-(4-tert-butyl-2-fluoro-5-hydroxyphenyl)-7-oxo-6,7a-dihydro-3aH-thieno[3,2-b]pyridine-6-carboxamide?
The canonical SMILES for N-(4-tert-butyl-2-fluoro-5-hydroxyphenyl)-7-oxo-6,7a-dihydro-3aH-thieno[3,2-b]pyridine-6-carboxamide is CC(C)(C)c1cc(F)c(NC(=O)C2C=NC3C=CSC3C2=O)cc1O.
What is the InChIKey of N-(4-tert-butyl-2-fluoro-5-hydroxyphenyl)-7-oxo-6,7a-dihydro-3aH-thieno[3,2-b]pyridine-6-carboxamide?
The InChIKey is KHOPLMGLSQKYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O3S/c1-18(2,3)10-6-11(19)13(7-14(10)22)21-17(24)9-8-20-12-4-5-25-16(12)15(9)23/h4-9,12,16,22H,1-3H3,(H,21,24).
What are the key properties of N-(4-tert-butyl-2-fluoro-5-hydroxyphenyl)-7-oxo-6,7a-dihydro-3aH-thieno[3,2-b]pyridine-6-carboxamide?
N-(4-tert-butyl-2-fluoro-5-hydroxyphenyl)-7-oxo-6,7a-dihydro-3aH-thieno[3,2-b]pyridine-6-carboxamide has a molecular weight of 362.43 g/mol, XLogP of 3.03, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butyl-2-fluoro-5-hydroxyphenyl)-7-oxo-6,7a-dihydro-3aH-thieno[3,2-b]pyridine-6-carboxamide is sourced from PubChem (CID 91514693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).