2-[(2-benzylsulfanylacetyl)amino]-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C21H26N2O3S2 — CID 8620973

IUPAC2-[(2-benzylsulfanylacetyl)amino]-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOCCNC(=O)c1c(NC(=O)CSCc2ccccc2)sc2c1CCCC2
InChIInChI=1S/C21H26N2O3S2/c1-26-12-11-22-20(25)19-16-9-5-6-10-17(16)28-21(19)23-18(24)14-27-13-15-7-3-2-4-8-15/h2-4,7-8H,5-6,9-14H2,1H3,(H,22,25)(H,23,24)
InChIKeyJSOZBWNKOXEREP-UHFFFAOYSA-N
MW418.58 g/mol
LogP3.88
Rot. Bonds9

About 2-[(2-benzylsulfanylacetyl)amino]-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[(2-benzylsulfanylacetyl)amino]-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 8620973) has the molecular formula C21H26N2O3S2 and a molecular weight of 418.58 g/mol. Its IUPAC name is 2-[(2-benzylsulfanylacetyl)amino]-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(2-benzylsulfanylacetyl)amino]-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID8620973
Molecular FormulaC21H26N2O3S2
Molecular Weight418.58 g/mol
Exact Mass418.14
IUPAC Name2-[(2-benzylsulfanylacetyl)amino]-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOCCNC(=O)c1c(NC(=O)CSCc2ccccc2)sc2c1CCCC2
InChIInChI=1S/C21H26N2O3S2/c1-26-12-11-22-20(25)19-16-9-5-6-10-17(16)28-21(19)23-18(24)14-27-13-15-7-3-2-4-8-15/h2-4,7-8H,5-6,9-14H2,1H3,(H,22,25)(H,23,24)
InChIKeyJSOZBWNKOXEREP-UHFFFAOYSA-N
XLogP3.88
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.58
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[(2-benzylsulfanylacetyl)amino]-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Related Compounds

2-[[2-(2-bromophenyl)sulfanylacetyl]amino]-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 24519755
ethyl 2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126120035
[2-[[3-(2-methoxyethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl] acetate
CID 18883685
N-(3-methoxypropyl)-2-[3-(1-phenylpyrazol-4-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 46632590
N-(2-methoxyethyl)-2-[[2-[methyl(thiophen-3-ylmethyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 8925807
2-[[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]acetyl]amino]-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 8540720
2-[(4-ethoxybenzoyl)amino]-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3146653
N-(2-methoxyethyl)-2-[[2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 8914370
2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3766739
2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3344021
furan-2-ylmethyl-[2-[[3-(2-methoxyethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methylazanium
CID 8620907
N-(2-methoxyethyl)-2-[[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 38967110

Frequently Asked Questions

What is the IUPAC name of 2-[(2-benzylsulfanylacetyl)amino]-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[(2-benzylsulfanylacetyl)amino]-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 8620973) is 2-[(2-benzylsulfanylacetyl)amino]-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[(2-benzylsulfanylacetyl)amino]-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[(2-benzylsulfanylacetyl)amino]-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COCCNC(=O)c1c(NC(=O)CSCc2ccccc2)sc2c1CCCC2.
What is the InChIKey of 2-[(2-benzylsulfanylacetyl)amino]-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is JSOZBWNKOXEREP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S2/c1-26-12-11-22-20(25)19-16-9-5-6-10-17(16)28-21(19)23-18(24)14-27-13-15-7-3-2-4-8-15/h2-4,7-8H,5-6,9-14H2,1H3,(H,22,25)(H,23,24).
What are the key properties of 2-[(2-benzylsulfanylacetyl)amino]-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[(2-benzylsulfanylacetyl)amino]-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 418.58 g/mol, XLogP of 3.88, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-benzylsulfanylacetyl)amino]-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 8620973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).