furan-2-ylmethyl-[2-[[3-(2-methoxyethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methylazanium

C20H28N3O4S+ — CID 8620907

IUPACfuran-2-ylmethyl-[2-[[3-(2-methoxyethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methylazanium
SMILESCOCCNC(=O)c1c(NC(=O)C[NH+](C)Cc2ccco2)sc2c1CCCC2
InChIInChI=1S/C20H27N3O4S/c1-23(12-14-6-5-10-27-14)13-17(24)22-20-18(19(25)21-9-11-26-2)15-7-3-4-8-16(15)28-20/h5-6,10H,3-4,7-9,11-13H2,1-2H3,(H,21,25)(H,22,24)/p+1
InChIKeyMOZHKCDFMWVFBC-UHFFFAOYSA-O
MW406.53 g/mol
LogP1.25
Rot. Bonds9

About furan-2-ylmethyl-[2-[[3-(2-methoxyethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methylazanium

furan-2-ylmethyl-[2-[[3-(2-methoxyethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methylazanium (PubChem CID 8620907) has the molecular formula C20H28N3O4S+ and a molecular weight of 406.53 g/mol. Its IUPAC name is furan-2-ylmethyl-[2-[[3-(2-methoxyethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Namefuran-2-ylmethyl-[2-[[3-(2-methoxyethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methylazanium
PubChem CID8620907
Molecular FormulaC20H28N3O4S+
Molecular Weight406.53 g/mol
Exact Mass406.18
IUPAC Namefuran-2-ylmethyl-[2-[[3-(2-methoxyethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methylazanium
SMILESCOCCNC(=O)c1c(NC(=O)C[NH+](C)Cc2ccco2)sc2c1CCCC2
InChIInChI=1S/C20H27N3O4S/c1-23(12-14-6-5-10-27-14)13-17(24)22-20-18(19(25)21-9-11-26-2)15-7-3-4-8-16(15)28-20/h5-6,10H,3-4,7-9,11-13H2,1-2H3,(H,21,25)(H,22,24)/p+1
InChIKeyMOZHKCDFMWVFBC-UHFFFAOYSA-O
XLogP1.25
TPSA85.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(dimethylamino)-2-oxoethyl]-[2-[[3-(2-methoxyethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methylazanium
CID 8695097
2-[(2-benzylsulfanylacetyl)amino]-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 8620973
methyl 2-[3-(furan-2-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18863042
2-[[2-(2-bromophenyl)sulfanylacetyl]amino]-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 24519755
2-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 8540726
[2-[[3,5-bis(methoxycarbonyl)-4-methylthiophen-2-yl]amino]-2-oxoethyl]-(furan-2-ylmethyl)-methylazanium
CID 9334318
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
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-[(4-ethoxybenzoyl)amino]-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3146653
[2-[[3-(2-methoxyethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl] acetate
CID 18883685
(3R)-5-[[3-(furan-2-ylmethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]amino]-3-methyl-5-oxopentanoic acid
CID 27521468
2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3766739

Frequently Asked Questions

What is the IUPAC name of furan-2-ylmethyl-[2-[[3-(2-methoxyethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methylazanium?
The IUPAC name of furan-2-ylmethyl-[2-[[3-(2-methoxyethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methylazanium (CID 8620907) is furan-2-ylmethyl-[2-[[3-(2-methoxyethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methylazanium.
What is the SMILES notation for furan-2-ylmethyl-[2-[[3-(2-methoxyethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methylazanium?
The canonical SMILES for furan-2-ylmethyl-[2-[[3-(2-methoxyethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methylazanium is COCCNC(=O)c1c(NC(=O)C[NH+](C)Cc2ccco2)sc2c1CCCC2.
What is the InChIKey of furan-2-ylmethyl-[2-[[3-(2-methoxyethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methylazanium?
The InChIKey is MOZHKCDFMWVFBC-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H27N3O4S/c1-23(12-14-6-5-10-27-14)13-17(24)22-20-18(19(25)21-9-11-26-2)15-7-3-4-8-16(15)28-20/h5-6,10H,3-4,7-9,11-13H2,1-2H3,(H,21,25)(H,22,24)/p+1.
What are the key properties of furan-2-ylmethyl-[2-[[3-(2-methoxyethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methylazanium?
furan-2-ylmethyl-[2-[[3-(2-methoxyethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methylazanium has a molecular weight of 406.53 g/mol, XLogP of 1.25, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for furan-2-ylmethyl-[2-[[3-(2-methoxyethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methylazanium is sourced from PubChem (CID 8620907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).