[2-[[3-(2-methoxyethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl] acetate

C21H24N2O5S — CID 18883685

IUPAC[2-[[3-(2-methoxyethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl] acetate
SMILESCOCCNC(=O)c1c(NC(=O)c2ccccc2OC(C)=O)sc2c1CCCC2
InChIInChI=1S/C21H24N2O5S/c1-13(24)28-16-9-5-3-7-14(16)19(25)23-21-18(20(26)22-11-12-27-2)15-8-4-6-10-17(15)29-21/h3,5,7,9H,4,6,8,10-12H2,1-2H3,(H,22,26)(H,23,25)
InChIKeyIXFADBLMNGDJED-UHFFFAOYSA-N
MW416.50 g/mol
LogP3.18
Rot. Bonds7

About [2-[[3-(2-methoxyethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl] acetate

[2-[[3-(2-methoxyethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl] acetate (PubChem CID 18883685) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is [2-[[3-(2-methoxyethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[2-[[3-(2-methoxyethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl] acetate
PubChem CID18883685
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Name[2-[[3-(2-methoxyethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl] acetate
SMILESCOCCNC(=O)c1c(NC(=O)c2ccccc2OC(C)=O)sc2c1CCCC2
InChIInChI=1S/C21H24N2O5S/c1-13(24)28-16-9-5-3-7-14(16)19(25)23-21-18(20(26)22-11-12-27-2)15-8-4-6-10-17(15)29-21/h3,5,7,9H,4,6,8,10-12H2,1-2H3,(H,22,26)(H,23,25)
InChIKeyIXFADBLMNGDJED-UHFFFAOYSA-N
XLogP3.18
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-methoxybenzoyl)amino]-N-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3146628
2-[(2-bromobenzoyl)amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2130928
2-[(4-ethoxybenzoyl)amino]-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3146653
2-[(2-benzylsulfanylacetyl)amino]-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 8620973
2-[[2-(2-bromophenyl)sulfanylacetyl]amino]-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 24519755
2-[(4-bromobenzoyl)amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 46813686
2-[(2,5-dichlorobenzoyl)amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 46813670
2-[(2-methoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4293700
2-[(2-bromo-4-fluorobenzoyl)amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 46823524
dimethyl-[3-[[2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]propyl]azanium
CID 2220322
2-[(2-bromobenzoyl)amino]-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1120928
methyl N-[2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
CID 7521612

Frequently Asked Questions

What is the IUPAC name of [2-[[3-(2-methoxyethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl] acetate?
The IUPAC name of [2-[[3-(2-methoxyethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl] acetate (CID 18883685) is [2-[[3-(2-methoxyethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl] acetate.
What is the SMILES notation for [2-[[3-(2-methoxyethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl] acetate?
The canonical SMILES for [2-[[3-(2-methoxyethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl] acetate is COCCNC(=O)c1c(NC(=O)c2ccccc2OC(C)=O)sc2c1CCCC2.
What is the InChIKey of [2-[[3-(2-methoxyethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl] acetate?
The InChIKey is IXFADBLMNGDJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-13(24)28-16-9-5-3-7-14(16)19(25)23-21-18(20(26)22-11-12-27-2)15-8-4-6-10-17(15)29-21/h3,5,7,9H,4,6,8,10-12H2,1-2H3,(H,22,26)(H,23,25).
What are the key properties of [2-[[3-(2-methoxyethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl] acetate?
[2-[[3-(2-methoxyethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl] acetate has a molecular weight of 416.50 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-(2-methoxyethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl] acetate is sourced from PubChem (CID 18883685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).