[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate

C20H16FNO4S — CID 46609348

IUPAC[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate
SMILESO=C(COC(=O)c1cc2cc(F)ccc2s1)NC1CCOc2ccccc21
InChIInChI=1S/C20H16FNO4S/c21-13-5-6-17-12(9-13)10-18(27-17)20(24)26-11-19(23)22-15-7-8-25-16-4-2-1-3-14(15)16/h1-6,9-10,15H,7-8,11H2,(H,22,23)
InChIKeyUNRBNPTYKFSPDV-UHFFFAOYSA-N
MW385.42 g/mol
LogP3.84
Rot. Bonds4

About [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate

[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate (PubChem CID 46609348) has the molecular formula C20H16FNO4S and a molecular weight of 385.42 g/mol. Its IUPAC name is [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate
PubChem CID46609348
Molecular FormulaC20H16FNO4S
Molecular Weight385.42 g/mol
Exact Mass385.08
IUPAC Name[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate
SMILESO=C(COC(=O)c1cc2cc(F)ccc2s1)NC1CCOc2ccccc21
InChIInChI=1S/C20H16FNO4S/c21-13-5-6-17-12(9-13)10-18(27-17)20(24)26-11-19(23)22-15-7-8-25-16-4-2-1-3-14(15)16/h1-6,9-10,15H,7-8,11H2,(H,22,23)
InChIKeyUNRBNPTYKFSPDV-UHFFFAOYSA-N
XLogP3.84
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2,4-difluorobenzoate
CID 46828809
[2-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 34430971
[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 5-ethyl-4-methylthiophene-2-carboxylate
CID 46608033
[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 46607879
[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-(thiophene-2-carbonyl)benzoate
CID 46608510
[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 5-(2-fluorophenyl)furan-2-carboxylate
CID 46609435
[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 3-acetamidobenzoate
CID 17397287
[2-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-2-oxoethyl] 3-[(4-fluorophenyl)sulfonylamino]-4-methylbenzoate
CID 39968423
[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-amino-3-chlorobenzoate
CID 24531312
[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 46828533
2-(1,3-benzothiazol-2-ylmethoxy)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]acetamide
CID 9159715
[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-(2,5-dimethylbenzoyl)benzoate
CID 46607391

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate (CID 46609348) is [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate is O=C(COC(=O)c1cc2cc(F)ccc2s1)NC1CCOc2ccccc21.
What is the InChIKey of [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate?
The InChIKey is UNRBNPTYKFSPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FNO4S/c21-13-5-6-17-12(9-13)10-18(27-17)20(24)26-11-19(23)22-15-7-8-25-16-4-2-1-3-14(15)16/h1-6,9-10,15H,7-8,11H2,(H,22,23).
What are the key properties of [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate?
[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate has a molecular weight of 385.42 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 46609348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).