(5R)-5-ethyl-N-ethylsulfonyl-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C14H21NO3S2 — CID 52502681

IUPAC(5R)-5-ethyl-N-ethylsulfonyl-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCC[C@@H]1CCc2sc(C(=O)N(C)S(=O)(=O)CC)cc2C1
InChIInChI=1S/C14H21NO3S2/c1-4-10-6-7-12-11(8-10)9-13(19-12)14(16)15(3)20(17,18)5-2/h9-10H,4-8H2,1-3H3/t10-/m1/s1
InChIKeyJWFDQBNUXWDMFO-SNVBAGLBSA-N
MW315.46 g/mol
LogP2.68
Rot. Bonds4

About (5R)-5-ethyl-N-ethylsulfonyl-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

(5R)-5-ethyl-N-ethylsulfonyl-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 52502681) has the molecular formula C14H21NO3S2 and a molecular weight of 315.46 g/mol. Its IUPAC name is (5R)-5-ethyl-N-ethylsulfonyl-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name(5R)-5-ethyl-N-ethylsulfonyl-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID52502681
Molecular FormulaC14H21NO3S2
Molecular Weight315.46 g/mol
Exact Mass315.10
IUPAC Name(5R)-5-ethyl-N-ethylsulfonyl-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCC[C@@H]1CCc2sc(C(=O)N(C)S(=O)(=O)CC)cc2C1
InChIInChI=1S/C14H21NO3S2/c1-4-10-6-7-12-11(8-10)9-13(19-12)14(16)15(3)20(17,18)5-2/h9-10H,4-8H2,1-3H3/t10-/m1/s1
InChIKeyJWFDQBNUXWDMFO-SNVBAGLBSA-N
XLogP2.68
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5R)-5-ethyl-N-ethylsulfonyl-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide with MolForge

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Related Compounds

5-ethyl-N-(2-hydroxyethyl)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 60655113
3-[(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-methylamino]propanoic acid
CID 60990092
4-[(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-methylamino]butanoic acid
CID 43092363
N,5-diethyl-N-(2-hydroxy-2-methylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 79376648
5-ethyl-N-prop-2-enyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 60630751
5-ethyl-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 42906010
N-ethoxy-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 60700456
[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 27233203
5-ethyl-N-(2-ethyl-2-hydroxybutyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 65112473
N-(2,3-dihydroxy-2-methylpropyl)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 66168516
(5S)-5-ethyl-N-[2-(4-sulfamoylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 25496172
(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66261753

Frequently Asked Questions

What is the IUPAC name of (5R)-5-ethyl-N-ethylsulfonyl-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of (5R)-5-ethyl-N-ethylsulfonyl-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 52502681) is (5R)-5-ethyl-N-ethylsulfonyl-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for (5R)-5-ethyl-N-ethylsulfonyl-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for (5R)-5-ethyl-N-ethylsulfonyl-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is CC[C@@H]1CCc2sc(C(=O)N(C)S(=O)(=O)CC)cc2C1.
What is the InChIKey of (5R)-5-ethyl-N-ethylsulfonyl-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is JWFDQBNUXWDMFO-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H21NO3S2/c1-4-10-6-7-12-11(8-10)9-13(19-12)14(16)15(3)20(17,18)5-2/h9-10H,4-8H2,1-3H3/t10-/m1/s1.
What are the key properties of (5R)-5-ethyl-N-ethylsulfonyl-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
(5R)-5-ethyl-N-ethylsulfonyl-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 315.46 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-ethyl-N-ethylsulfonyl-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 52502681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).