4-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]methyl]oxane-4-carboxylic acid

C17H23NO4S — CID 120541597

IUPAC4-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]methyl]oxane-4-carboxylic acid
SMILESCC1CCc2sc(C(=O)NCC3(C(=O)O)CCOCC3)cc2C1
InChIInChI=1S/C17H23NO4S/c1-11-2-3-13-12(8-11)9-14(23-13)15(19)18-10-17(16(20)21)4-6-22-7-5-17/h9,11H,2-8,10H2,1H3,(H,18,19)(H,20,21)
InChIKeyNCVJIYWGRXGVQD-UHFFFAOYSA-N
MW337.44 g/mol
LogP2.48
Rot. Bonds4

About 4-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]methyl]oxane-4-carboxylic acid

4-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]methyl]oxane-4-carboxylic acid (PubChem CID 120541597) has the molecular formula C17H23NO4S and a molecular weight of 337.44 g/mol. Its IUPAC name is 4-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]methyl]oxane-4-carboxylic acid
PubChem CID120541597
Molecular FormulaC17H23NO4S
Molecular Weight337.44 g/mol
Exact Mass337.13
IUPAC Name4-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]methyl]oxane-4-carboxylic acid
SMILESCC1CCc2sc(C(=O)NCC3(C(=O)O)CCOCC3)cc2C1
InChIInChI=1S/C17H23NO4S/c1-11-2-3-13-12(8-11)9-14(23-13)15(19)18-10-17(16(20)21)4-6-22-7-5-17/h9,11H,2-8,10H2,1H3,(H,18,19)(H,20,21)
InChIKeyNCVJIYWGRXGVQD-UHFFFAOYSA-N
XLogP2.48
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]methyl]oxane-4-carboxylic acid with MolForge

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Related Compounds

1-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 81369479
5-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 24983206
N-(2-amino-2-methylpropyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 119626559
2-methyl-3-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]propanoic acid
CID 62676210
N-(4-hydroxybutyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 106843000
(5R)-5-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 9481439
5-methyl-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 55372717
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
(5S)-N-[(2R)-2,3-dihydroxy-2-methylpropyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 97102523
N-(3-aminobutyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 119495611

Frequently Asked Questions

What is the IUPAC name of 4-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]methyl]oxane-4-carboxylic acid (CID 120541597) is 4-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]methyl]oxane-4-carboxylic acid is CC1CCc2sc(C(=O)NCC3(C(=O)O)CCOCC3)cc2C1.
What is the InChIKey of 4-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]methyl]oxane-4-carboxylic acid?
The InChIKey is NCVJIYWGRXGVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4S/c1-11-2-3-13-12(8-11)9-14(23-13)15(19)18-10-17(16(20)21)4-6-22-7-5-17/h9,11H,2-8,10H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 4-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]methyl]oxane-4-carboxylic acid?
4-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]methyl]oxane-4-carboxylic acid has a molecular weight of 337.44 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 120541597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).