9-[3-fluoro-4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]-8-methoxy-5H-thieno[2,3-c]quinolin-4-one

C23H21FN2O3S — CID 67450756

IUPAC9-[3-fluoro-4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]-8-methoxy-5H-thieno[2,3-c]quinolin-4-one
SMILESCOc1ccc2[nH]c(=O)c3sccc3c2c1-c1ccc(CN2CCC(O)C2)c(F)c1
InChIInChI=1S/C23H21FN2O3S/c1-29-19-5-4-18-21(16-7-9-30-22(16)23(28)25-18)20(19)13-2-3-14(17(24)10-13)11-26-8-6-15(27)12-26/h2-5,7,9-10,15,27H,6,8,11-12H2,1H3,(H,25,28)
InChIKeyDIHXWSTUEKATGV-UHFFFAOYSA-N
MW424.50 g/mol
LogP4.12
Rot. Bonds4

About 9-[3-fluoro-4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]-8-methoxy-5H-thieno[2,3-c]quinolin-4-one

9-[3-fluoro-4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]-8-methoxy-5H-thieno[2,3-c]quinolin-4-one (PubChem CID 67450756) has the molecular formula C23H21FN2O3S and a molecular weight of 424.50 g/mol. Its IUPAC name is 9-[3-fluoro-4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]-8-methoxy-5H-thieno[2,3-c]quinolin-4-one.

Molecular Properties

Compound Name9-[3-fluoro-4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]-8-methoxy-5H-thieno[2,3-c]quinolin-4-one
PubChem CID67450756
Molecular FormulaC23H21FN2O3S
Molecular Weight424.50 g/mol
Exact Mass424.13
IUPAC Name9-[3-fluoro-4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]-8-methoxy-5H-thieno[2,3-c]quinolin-4-one
SMILESCOc1ccc2[nH]c(=O)c3sccc3c2c1-c1ccc(CN2CCC(O)C2)c(F)c1
InChIInChI=1S/C23H21FN2O3S/c1-29-19-5-4-18-21(16-7-9-30-22(16)23(28)25-18)20(19)13-2-3-14(17(24)10-13)11-26-8-6-15(27)12-26/h2-5,7,9-10,15,27H,6,8,11-12H2,1H3,(H,25,28)
InChIKeyDIHXWSTUEKATGV-UHFFFAOYSA-N
XLogP4.12
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-[3-fluoro-4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]-8-methoxy-5H-thieno[2,3-c]quinolin-4-one?
The IUPAC name of 9-[3-fluoro-4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]-8-methoxy-5H-thieno[2,3-c]quinolin-4-one (CID 67450756) is 9-[3-fluoro-4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]-8-methoxy-5H-thieno[2,3-c]quinolin-4-one.
What is the SMILES notation for 9-[3-fluoro-4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]-8-methoxy-5H-thieno[2,3-c]quinolin-4-one?
The canonical SMILES for 9-[3-fluoro-4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]-8-methoxy-5H-thieno[2,3-c]quinolin-4-one is COc1ccc2[nH]c(=O)c3sccc3c2c1-c1ccc(CN2CCC(O)C2)c(F)c1.
What is the InChIKey of 9-[3-fluoro-4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]-8-methoxy-5H-thieno[2,3-c]quinolin-4-one?
The InChIKey is DIHXWSTUEKATGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O3S/c1-29-19-5-4-18-21(16-7-9-30-22(16)23(28)25-18)20(19)13-2-3-14(17(24)10-13)11-26-8-6-15(27)12-26/h2-5,7,9-10,15,27H,6,8,11-12H2,1H3,(H,25,28).
What are the key properties of 9-[3-fluoro-4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]-8-methoxy-5H-thieno[2,3-c]quinolin-4-one?
9-[3-fluoro-4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]-8-methoxy-5H-thieno[2,3-c]quinolin-4-one has a molecular weight of 424.50 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-fluoro-4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]-8-methoxy-5H-thieno[2,3-c]quinolin-4-one is sourced from PubChem (CID 67450756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).