N-ethyl-4-fluoro-3-(methoxymethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-1-benzothiophene-2-carboxamide

C22H20FN3O3S — CID 137289760

IUPACN-ethyl-4-fluoro-3-(methoxymethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-1-benzothiophene-2-carboxamide
SMILESCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1sc2cccc(F)c2c1COC
InChIInChI=1S/C22H20FN3O3S/c1-3-26(11-18-24-16-9-5-4-7-13(16)21(27)25-18)22(28)20-14(12-29-2)19-15(23)8-6-10-17(19)30-20/h4-10H,3,11-12H2,1-2H3,(H,24,25,27)
InChIKeyRTWWNJAABKEPLT-UHFFFAOYSA-N
MW425.49 g/mol
LogP4.09
Rot. Bonds6

About N-ethyl-4-fluoro-3-(methoxymethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-1-benzothiophene-2-carboxamide

N-ethyl-4-fluoro-3-(methoxymethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-1-benzothiophene-2-carboxamide (PubChem CID 137289760) has the molecular formula C22H20FN3O3S and a molecular weight of 425.49 g/mol. Its IUPAC name is N-ethyl-4-fluoro-3-(methoxymethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-ethyl-4-fluoro-3-(methoxymethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-1-benzothiophene-2-carboxamide
PubChem CID137289760
Molecular FormulaC22H20FN3O3S
Molecular Weight425.49 g/mol
Exact Mass425.12
IUPAC NameN-ethyl-4-fluoro-3-(methoxymethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-1-benzothiophene-2-carboxamide
SMILESCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1sc2cccc(F)c2c1COC
InChIInChI=1S/C22H20FN3O3S/c1-3-26(11-18-24-16-9-5-4-7-13(16)21(27)25-18)22(28)20-14(12-29-2)19-15(23)8-6-10-17(19)30-20/h4-10H,3,11-12H2,1-2H3,(H,24,25,27)
InChIKeyRTWWNJAABKEPLT-UHFFFAOYSA-N
XLogP4.09
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-fluoro-3-(methoxymethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-ethyl-4-fluoro-3-(methoxymethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-1-benzothiophene-2-carboxamide (CID 137289760) is N-ethyl-4-fluoro-3-(methoxymethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-ethyl-4-fluoro-3-(methoxymethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-ethyl-4-fluoro-3-(methoxymethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-1-benzothiophene-2-carboxamide is CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1sc2cccc(F)c2c1COC.
What is the InChIKey of N-ethyl-4-fluoro-3-(methoxymethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is RTWWNJAABKEPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O3S/c1-3-26(11-18-24-16-9-5-4-7-13(16)21(27)25-18)22(28)20-14(12-29-2)19-15(23)8-6-10-17(19)30-20/h4-10H,3,11-12H2,1-2H3,(H,24,25,27).
What are the key properties of N-ethyl-4-fluoro-3-(methoxymethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-1-benzothiophene-2-carboxamide?
N-ethyl-4-fluoro-3-(methoxymethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 425.49 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-fluoro-3-(methoxymethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 137289760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).