N-(2,3-dihydroxy-2-methylpropyl)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C15H23NO3S — CID 66168516

IUPACN-(2,3-dihydroxy-2-methylpropyl)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCCC1CCc2sc(C(=O)NCC(C)(O)CO)cc2C1
InChIInChI=1S/C15H23NO3S/c1-3-10-4-5-12-11(6-10)7-13(20-12)14(18)16-8-15(2,19)9-17/h7,10,17,19H,3-6,8-9H2,1-2H3,(H,16,18)
InChIKeyVQNUYCGYXKYOJW-UHFFFAOYSA-N
MW297.42 g/mol
LogP1.74
Rot. Bonds5

About N-(2,3-dihydroxy-2-methylpropyl)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

N-(2,3-dihydroxy-2-methylpropyl)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 66168516) has the molecular formula C15H23NO3S and a molecular weight of 297.42 g/mol. Its IUPAC name is N-(2,3-dihydroxy-2-methylpropyl)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydroxy-2-methylpropyl)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID66168516
Molecular FormulaC15H23NO3S
Molecular Weight297.42 g/mol
Exact Mass297.14
IUPAC NameN-(2,3-dihydroxy-2-methylpropyl)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCCC1CCc2sc(C(=O)NCC(C)(O)CO)cc2C1
InChIInChI=1S/C15H23NO3S/c1-3-10-4-5-12-11(6-10)7-13(20-12)14(18)16-8-15(2,19)9-17/h7,10,17,19H,3-6,8-9H2,1-2H3,(H,16,18)
InChIKeyVQNUYCGYXKYOJW-UHFFFAOYSA-N
XLogP1.74
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-(2,3-dihydroxy-2-methylpropyl)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide with MolForge

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Related Compounds

(5S)-N-[(2R)-2,3-dihydroxy-2-methylpropyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 97102523
5-ethyl-N-(2-ethyl-2-hydroxybutyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 65112473
5-ethyl-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 42906010
5-ethyl-N-prop-2-enyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 60630751
5-ethyl-N-(4-hydroxy-2-methylbutyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 66107304
N,5-diethyl-N-(2-hydroxy-2-methylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 79376648
N-ethoxy-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 60700456
5-ethyl-N-[(1S,2S)-2-hydroxycyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 104957341
(5R)-5-ethyl-N-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7935490
4-[(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]-3-methylbutanoic acid
CID 81062838
N-(2-amino-2-methylpropyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 119626559
5-ethyl-N-(2-hydroxyethyl)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 60655113

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydroxy-2-methylpropyl)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(2,3-dihydroxy-2-methylpropyl)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 66168516) is N-(2,3-dihydroxy-2-methylpropyl)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(2,3-dihydroxy-2-methylpropyl)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(2,3-dihydroxy-2-methylpropyl)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is CCC1CCc2sc(C(=O)NCC(C)(O)CO)cc2C1.
What is the InChIKey of N-(2,3-dihydroxy-2-methylpropyl)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is VQNUYCGYXKYOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3S/c1-3-10-4-5-12-11(6-10)7-13(20-12)14(18)16-8-15(2,19)9-17/h7,10,17,19H,3-6,8-9H2,1-2H3,(H,16,18).
What are the key properties of N-(2,3-dihydroxy-2-methylpropyl)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
N-(2,3-dihydroxy-2-methylpropyl)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 297.42 g/mol, XLogP of 1.74, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydroxy-2-methylpropyl)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 66168516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).