N-(3,4-dihydro-2H-chromen-3-ylmethyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide

C21H20FNO3S — CID 51212202

IUPACN-(3,4-dihydro-2H-chromen-3-ylmethyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
SMILESCOCc1c(C(=O)NCC2COc3ccccc3C2)sc2cccc(F)c12
InChIInChI=1S/C21H20FNO3S/c1-25-12-15-19-16(22)6-4-8-18(19)27-20(15)21(24)23-10-13-9-14-5-2-3-7-17(14)26-11-13/h2-8,13H,9-12H2,1H3,(H,23,24)
InChIKeyMBWFGJGOFLITFO-UHFFFAOYSA-N
MW385.46 g/mol
LogP4.17
Rot. Bonds5

About N-(3,4-dihydro-2H-chromen-3-ylmethyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide

N-(3,4-dihydro-2H-chromen-3-ylmethyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide (PubChem CID 51212202) has the molecular formula C21H20FNO3S and a molecular weight of 385.46 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-chromen-3-ylmethyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-chromen-3-ylmethyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
PubChem CID51212202
Molecular FormulaC21H20FNO3S
Molecular Weight385.46 g/mol
Exact Mass385.11
IUPAC NameN-(3,4-dihydro-2H-chromen-3-ylmethyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
SMILESCOCc1c(C(=O)NCC2COc3ccccc3C2)sc2cccc(F)c12
InChIInChI=1S/C21H20FNO3S/c1-25-12-15-19-16(22)6-4-8-18(19)27-20(15)21(24)23-10-13-9-14-5-2-3-7-17(14)26-11-13/h2-8,13H,9-12H2,1H3,(H,23,24)
InChIKeyMBWFGJGOFLITFO-UHFFFAOYSA-N
XLogP4.17
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-chromen-3-ylmethyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(3,4-dihydro-2H-chromen-3-ylmethyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide (CID 51212202) is N-(3,4-dihydro-2H-chromen-3-ylmethyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(3,4-dihydro-2H-chromen-3-ylmethyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(3,4-dihydro-2H-chromen-3-ylmethyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide is COCc1c(C(=O)NCC2COc3ccccc3C2)sc2cccc(F)c12.
What is the InChIKey of N-(3,4-dihydro-2H-chromen-3-ylmethyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is MBWFGJGOFLITFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO3S/c1-25-12-15-19-16(22)6-4-8-18(19)27-20(15)21(24)23-10-13-9-14-5-2-3-7-17(14)26-11-13/h2-8,13H,9-12H2,1H3,(H,23,24).
What are the key properties of N-(3,4-dihydro-2H-chromen-3-ylmethyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
N-(3,4-dihydro-2H-chromen-3-ylmethyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 385.46 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-chromen-3-ylmethyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 51212202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).