N-(2-methoxyethyl)-2-[[2-[methyl(thiophen-3-ylmethyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C20H27N3O3S2 — CID 8925807

IUPACN-(2-methoxyethyl)-2-[[2-[methyl(thiophen-3-ylmethyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOCCNC(=O)c1c(NC(=O)CN(C)Cc2ccsc2)sc2c1CCCC2
InChIInChI=1S/C20H27N3O3S2/c1-23(11-14-7-10-27-13-14)12-17(24)22-20-18(19(25)21-8-9-26-2)15-5-3-4-6-16(15)28-20/h7,10,13H,3-6,8-9,11-12H2,1-2H3,(H,21,25)(H,22,24)
InChIKeyWZWLHIPSNWGXRT-UHFFFAOYSA-N
MW421.59 g/mol
LogP3.14
Rot. Bonds9

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

N-(2-methoxyethyl)-2-[[2-[methyl(thiophen-3-ylmethyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 8925807) has the molecular formula C20H27N3O3S2 and a molecular weight of 421.59 g/mol. Its IUPAC name is N-(2-methoxyethyl)-2-[[2-[methyl(thiophen-3-ylmethyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-2-[[2-[methyl(thiophen-3-ylmethyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID8925807
Molecular FormulaC20H27N3O3S2
Molecular Weight421.59 g/mol
Exact Mass421.15
IUPAC NameN-(2-methoxyethyl)-2-[[2-[methyl(thiophen-3-ylmethyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOCCNC(=O)c1c(NC(=O)CN(C)Cc2ccsc2)sc2c1CCCC2
InChIInChI=1S/C20H27N3O3S2/c1-23(11-14-7-10-27-13-14)12-17(24)22-20-18(19(25)21-8-9-26-2)15-5-3-4-6-16(15)28-20/h7,10,13H,3-6,8-9,11-12H2,1-2H3,(H,21,25)(H,22,24)
InChIKeyWZWLHIPSNWGXRT-UHFFFAOYSA-N
XLogP3.14
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-benzylsulfanylacetyl)amino]-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 8620973
[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-[benzyl(methyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 8901444
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-[[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
2-[[2-(2-bromophenyl)sulfanylacetyl]amino]-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 24519755
2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3766739
ethyl 2-[[2-[benzyl(methyl)amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 8901317
1-(3-acetyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(thiophen-3-ylmethyl)urea
CID 126577082
methyl 2-[[2-[bis(2-methoxyethyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 43031216

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-2-[[2-[methyl(thiophen-3-ylmethyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(2-methoxyethyl)-2-[[2-[methyl(thiophen-3-ylmethyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 8925807) is N-(2-methoxyethyl)-2-[[2-[methyl(thiophen-3-ylmethyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(2-methoxyethyl)-2-[[2-[methyl(thiophen-3-ylmethyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(2-methoxyethyl)-2-[[2-[methyl(thiophen-3-ylmethyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COCCNC(=O)c1c(NC(=O)CN(C)Cc2ccsc2)sc2c1CCCC2.
What is the InChIKey of N-(2-methoxyethyl)-2-[[2-[methyl(thiophen-3-ylmethyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is WZWLHIPSNWGXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3S2/c1-23(11-14-7-10-27-13-14)12-17(24)22-20-18(19(25)21-8-9-26-2)15-5-3-4-6-16(15)28-20/h7,10,13H,3-6,8-9,11-12H2,1-2H3,(H,21,25)(H,22,24).
What are the key properties of N-(2-methoxyethyl)-2-[[2-[methyl(thiophen-3-ylmethyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-(2-methoxyethyl)-2-[[2-[methyl(thiophen-3-ylmethyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 421.59 g/mol, XLogP of 3.14, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-2-[[2-[methyl(thiophen-3-ylmethyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 8925807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).