(5S)-N-[(2R)-2,3-dihydroxy-2-methylpropyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C14H21NO3S — CID 97102523

IUPAC(5S)-N-[(2R)-2,3-dihydroxy-2-methylpropyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESC[C@H]1CCc2sc(C(=O)NC[C@@](C)(O)CO)cc2C1
InChIInChI=1S/C14H21NO3S/c1-9-3-4-11-10(5-9)6-12(19-11)13(17)15-7-14(2,18)8-16/h6,9,16,18H,3-5,7-8H2,1-2H3,(H,15,17)/t9-,14+/m0/s1
InChIKeyJWZKIDUXAXDSAT-LKFCYVNXSA-N
MW283.39 g/mol
LogP1.35
Rot. Bonds4

About (5S)-N-[(2R)-2,3-dihydroxy-2-methylpropyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

(5S)-N-[(2R)-2,3-dihydroxy-2-methylpropyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 97102523) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is (5S)-N-[(2R)-2,3-dihydroxy-2-methylpropyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name(5S)-N-[(2R)-2,3-dihydroxy-2-methylpropyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID97102523
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name(5S)-N-[(2R)-2,3-dihydroxy-2-methylpropyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESC[C@H]1CCc2sc(C(=O)NC[C@@](C)(O)CO)cc2C1
InChIInChI=1S/C14H21NO3S/c1-9-3-4-11-10(5-9)6-12(19-11)13(17)15-7-14(2,18)8-16/h6,9,16,18H,3-5,7-8H2,1-2H3,(H,15,17)/t9-,14+/m0/s1
InChIKeyJWZKIDUXAXDSAT-LKFCYVNXSA-N
XLogP1.35
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (5S)-N-[(2R)-2,3-dihydroxy-2-methylpropyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide with MolForge

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Related Compounds

N-(2-amino-2-methylpropyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 119626559
N-(2,3-dihydroxy-2-methylpropyl)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 66168516
N-(4-hydroxybutyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 106843000
5-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 24983206
2-methyl-3-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]propanoic acid
CID 62676210
5-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 134026876
N-[(4-hydroxycyclohexyl)methyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 106123904
N-(2-cyclopropyl-2-hydroxyethyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 63294082
(5S)-5-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 52503977
N-(3-aminobutyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 119495611
N-[(2-hydroxycyclohexyl)methyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 64927534
5-ethyl-N-(2-ethyl-2-hydroxybutyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 65112473

Frequently Asked Questions

What is the IUPAC name of (5S)-N-[(2R)-2,3-dihydroxy-2-methylpropyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of (5S)-N-[(2R)-2,3-dihydroxy-2-methylpropyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 97102523) is (5S)-N-[(2R)-2,3-dihydroxy-2-methylpropyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for (5S)-N-[(2R)-2,3-dihydroxy-2-methylpropyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for (5S)-N-[(2R)-2,3-dihydroxy-2-methylpropyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is C[C@H]1CCc2sc(C(=O)NC[C@@](C)(O)CO)cc2C1.
What is the InChIKey of (5S)-N-[(2R)-2,3-dihydroxy-2-methylpropyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is JWZKIDUXAXDSAT-LKFCYVNXSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-9-3-4-11-10(5-9)6-12(19-11)13(17)15-7-14(2,18)8-16/h6,9,16,18H,3-5,7-8H2,1-2H3,(H,15,17)/t9-,14+/m0/s1.
What are the key properties of (5S)-N-[(2R)-2,3-dihydroxy-2-methylpropyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
(5S)-N-[(2R)-2,3-dihydroxy-2-methylpropyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 283.39 g/mol, XLogP of 1.35, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-[(2R)-2,3-dihydroxy-2-methylpropyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 97102523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).