2-[[2-(4-ethylphenoxy)acetyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C23H30N2O4S — CID 31966575

IUPAC2-[[2-(4-ethylphenoxy)acetyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCc1ccc(OCC(=O)Nc2sc3c(c2C(=O)NCCCOC)CCCC3)cc1
InChIInChI=1S/C23H30N2O4S/c1-3-16-9-11-17(12-10-16)29-15-20(26)25-23-21(22(27)24-13-6-14-28-2)18-7-4-5-8-19(18)30-23/h9-12H,3-8,13-15H2,1-2H3,(H,24,27)(H,25,26)
InChIKeySKDKJBPEXQRZHS-UHFFFAOYSA-N
MW430.57 g/mol
LogP3.97
Rot. Bonds10

About 2-[[2-(4-ethylphenoxy)acetyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[[2-(4-ethylphenoxy)acetyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 31966575) has the molecular formula C23H30N2O4S and a molecular weight of 430.57 g/mol. Its IUPAC name is 2-[[2-(4-ethylphenoxy)acetyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2-(4-ethylphenoxy)acetyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID31966575
Molecular FormulaC23H30N2O4S
Molecular Weight430.57 g/mol
Exact Mass430.19
IUPAC Name2-[[2-(4-ethylphenoxy)acetyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCc1ccc(OCC(=O)Nc2sc3c(c2C(=O)NCCCOC)CCCC3)cc1
InChIInChI=1S/C23H30N2O4S/c1-3-16-9-11-17(12-10-16)29-15-20(26)25-23-21(22(27)24-13-6-14-28-2)18-7-4-5-8-19(18)30-23/h9-12H,3-8,13-15H2,1-2H3,(H,24,27)(H,25,26)
InChIKeySKDKJBPEXQRZHS-UHFFFAOYSA-N
XLogP3.97
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(4-ethoxyphenoxy)acetyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 31966713
2-[[2-(4-cyano-2-ethoxyphenoxy)acetyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 43034306
2-(3,3-dimethylbutanoylamino)-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 55370916
2-[(4-ethoxybenzoyl)amino]-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3146653
N-ethyl-2-[[2-(4-nitrophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1120925
2-[[2-[[2-(4-ethylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]ethyl 2-(4-ethylphenoxy)acetate
CID 18883950
2-[(4-bromobenzoyl)amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 46813686
2-[(3-methoxy-4-methylbenzoyl)amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 55413104
methyl 2-[[2-(4-methoxyphenoxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 978706
methyl 2-[[2-(4-phenylmethoxyphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1002758
2-[[2-(4-chlorophenyl)acetyl]amino]-N-(3-ethoxypropyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 19114632
methyl 2-[[2-(4-propan-2-ylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1051175

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-ethylphenoxy)acetyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[[2-(4-ethylphenoxy)acetyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 31966575) is 2-[[2-(4-ethylphenoxy)acetyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[[2-(4-ethylphenoxy)acetyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[[2-(4-ethylphenoxy)acetyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CCc1ccc(OCC(=O)Nc2sc3c(c2C(=O)NCCCOC)CCCC3)cc1.
What is the InChIKey of 2-[[2-(4-ethylphenoxy)acetyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is SKDKJBPEXQRZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4S/c1-3-16-9-11-17(12-10-16)29-15-20(26)25-23-21(22(27)24-13-6-14-28-2)18-7-4-5-8-19(18)30-23/h9-12H,3-8,13-15H2,1-2H3,(H,24,27)(H,25,26).
What are the key properties of 2-[[2-(4-ethylphenoxy)acetyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[[2-(4-ethylphenoxy)acetyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 430.57 g/mol, XLogP of 3.97, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-ethylphenoxy)acetyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 31966575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).