3-[4-(oxan-4-ylsulfonyl)morpholin-2-yl]-1-benzothiophene-2-carboxamide

C18H22N2O5S2 — CID 154997106

IUPAC3-[4-(oxan-4-ylsulfonyl)morpholin-2-yl]-1-benzothiophene-2-carboxamide
SMILESNC(=O)c1sc2ccccc2c1C1CN(S(=O)(=O)C2CCOCC2)CCO1
InChIInChI=1S/C18H22N2O5S2/c19-18(21)17-16(13-3-1-2-4-15(13)26-17)14-11-20(7-10-25-14)27(22,23)12-5-8-24-9-6-12/h1-4,12,14H,5-11H2,(H2,19,21)
InChIKeyQVZZFPJNSGYBIZ-UHFFFAOYSA-N
MW410.52 g/mol
LogP1.88
Rot. Bonds4

About 3-[4-(oxan-4-ylsulfonyl)morpholin-2-yl]-1-benzothiophene-2-carboxamide

3-[4-(oxan-4-ylsulfonyl)morpholin-2-yl]-1-benzothiophene-2-carboxamide (PubChem CID 154997106) has the molecular formula C18H22N2O5S2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 3-[4-(oxan-4-ylsulfonyl)morpholin-2-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-[4-(oxan-4-ylsulfonyl)morpholin-2-yl]-1-benzothiophene-2-carboxamide
PubChem CID154997106
Molecular FormulaC18H22N2O5S2
Molecular Weight410.52 g/mol
Exact Mass410.10
IUPAC Name3-[4-(oxan-4-ylsulfonyl)morpholin-2-yl]-1-benzothiophene-2-carboxamide
SMILESNC(=O)c1sc2ccccc2c1C1CN(S(=O)(=O)C2CCOCC2)CCO1
InChIInChI=1S/C18H22N2O5S2/c19-18(21)17-16(13-3-1-2-4-15(13)26-17)14-11-20(7-10-25-14)27(22,23)12-5-8-24-9-6-12/h1-4,12,14H,5-11H2,(H2,19,21)
InChIKeyQVZZFPJNSGYBIZ-UHFFFAOYSA-N
XLogP1.88
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-cyclopentylsulfonylmorpholin-2-yl)-1-benzothiophene-2-carboxylic acid
CID 164708196
3-(4-pyrrolidin-1-ylsulfonylmorpholin-2-yl)-1-benzothiophene-2-carboxamide
CID 110089169
3-[(2R)-4-cyclopentylsulfonylmorpholin-2-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide
CID 92619349
3-[(2R)-4-(2,4,6-trimethylphenyl)sulfonylmorpholin-2-yl]-1-benzothiophene-2-carboxamide
CID 164708227
methyl 4-[(2R)-2-(2-carbamoyl-1-benzothiophen-3-yl)morpholin-4-yl]sulfonylbenzoate
CID 164708224
3-[(2R)-4-(5-fluoro-2-methylphenyl)sulfonylmorpholin-2-yl]-1-benzothiophene-2-carboxamide
CID 164708202
3-[(2R)-4-[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonylmorpholin-2-yl]-1-benzothiophene-2-carboxamide
CID 164708198
3-[(2R)-4-[(2-methylpyrazol-3-yl)methyl]morpholin-2-yl]-1-benzothiophene-2-carboxamide
CID 92618919
3-[(2R)-4-(4-fluoro-3-methylphenyl)sulfonylmorpholin-2-yl]-1-benzothiophene-2-carboxylic acid
CID 164708175
3-[(2S)-4-acetylmorpholin-2-yl]-1-benzothiophene-2-carboxylic acid
CID 125023417
3-[(2R)-4-(quinolin-6-ylmethyl)morpholin-2-yl]-1-benzothiophene-2-carboxamide
CID 95830336
3-[(2S)-4-[[2-(dimethylamino)-3-pyridinyl]methyl]morpholin-2-yl]-1-benzothiophene-2-carboxamide
CID 92619412

Frequently Asked Questions

What is the IUPAC name of 3-[4-(oxan-4-ylsulfonyl)morpholin-2-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-[4-(oxan-4-ylsulfonyl)morpholin-2-yl]-1-benzothiophene-2-carboxamide (CID 154997106) is 3-[4-(oxan-4-ylsulfonyl)morpholin-2-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-[4-(oxan-4-ylsulfonyl)morpholin-2-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-[4-(oxan-4-ylsulfonyl)morpholin-2-yl]-1-benzothiophene-2-carboxamide is NC(=O)c1sc2ccccc2c1C1CN(S(=O)(=O)C2CCOCC2)CCO1.
What is the InChIKey of 3-[4-(oxan-4-ylsulfonyl)morpholin-2-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is QVZZFPJNSGYBIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5S2/c19-18(21)17-16(13-3-1-2-4-15(13)26-17)14-11-20(7-10-25-14)27(22,23)12-5-8-24-9-6-12/h1-4,12,14H,5-11H2,(H2,19,21).
What are the key properties of 3-[4-(oxan-4-ylsulfonyl)morpholin-2-yl]-1-benzothiophene-2-carboxamide?
3-[4-(oxan-4-ylsulfonyl)morpholin-2-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 410.52 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(oxan-4-ylsulfonyl)morpholin-2-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 154997106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).