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

C24H29N3O5S — CID 43034306

IUPAC2-[[2-(4-cyano-2-ethoxyphenoxy)acetyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCOc1cc(C#N)ccc1OCC(=O)Nc1sc2c(c1C(=O)NCCCOC)CCCC2
InChIInChI=1S/C24H29N3O5S/c1-3-31-19-13-16(14-25)9-10-18(19)32-15-21(28)27-24-22(23(29)26-11-6-12-30-2)17-7-4-5-8-20(17)33-24/h9-10,13H,3-8,11-12,15H2,1-2H3,(H,26,29)(H,27,28)
InChIKeyRCBJJUPTBRGHPW-UHFFFAOYSA-N
MW471.58 g/mol
LogP3.68
Rot. Bonds11

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

2-[[2-(4-cyano-2-ethoxyphenoxy)acetyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 43034306) has the molecular formula C24H29N3O5S and a molecular weight of 471.58 g/mol. Its IUPAC name is 2-[[2-(4-cyano-2-ethoxyphenoxy)acetyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2-(4-cyano-2-ethoxyphenoxy)acetyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID43034306
Molecular FormulaC24H29N3O5S
Molecular Weight471.58 g/mol
Exact Mass471.18
IUPAC Name2-[[2-(4-cyano-2-ethoxyphenoxy)acetyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCOc1cc(C#N)ccc1OCC(=O)Nc1sc2c(c1C(=O)NCCCOC)CCCC2
InChIInChI=1S/C24H29N3O5S/c1-3-31-19-13-16(14-25)9-10-18(19)32-15-21(28)27-24-22(23(29)26-11-6-12-30-2)17-7-4-5-8-20(17)33-24/h9-10,13H,3-8,11-12,15H2,1-2H3,(H,26,29)(H,27,28)
InChIKeyRCBJJUPTBRGHPW-UHFFFAOYSA-N
XLogP3.68
TPSA109.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-ethylphenoxy)acetyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 31966575
2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3766739
2-[[2-(2-chloro-4-cyanophenoxy)acetyl]amino]-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 16565826
2-[(3-methoxy-4-methylbenzoyl)amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 55413104
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2-ethoxy-4-formylphenoxy)acetamide
CID 28913269
[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 2433713
2-(3,3-dimethylbutanoylamino)-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 55370916
methyl 2-[[2-(4-cyanophenoxy)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 7818567
2-[(4-ethoxybenzoyl)amino]-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3146653
2-[[2-(4-chlorophenyl)acetyl]amino]-N-(3-ethoxypropyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 19114632
methyl 2-[[2-(4-cyanophenoxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 16540646

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-cyano-2-ethoxyphenoxy)acetyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[[2-(4-cyano-2-ethoxyphenoxy)acetyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 43034306) is 2-[[2-(4-cyano-2-ethoxyphenoxy)acetyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[[2-(4-cyano-2-ethoxyphenoxy)acetyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[[2-(4-cyano-2-ethoxyphenoxy)acetyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CCOc1cc(C#N)ccc1OCC(=O)Nc1sc2c(c1C(=O)NCCCOC)CCCC2.
What is the InChIKey of 2-[[2-(4-cyano-2-ethoxyphenoxy)acetyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is RCBJJUPTBRGHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O5S/c1-3-31-19-13-16(14-25)9-10-18(19)32-15-21(28)27-24-22(23(29)26-11-6-12-30-2)17-7-4-5-8-20(17)33-24/h9-10,13H,3-8,11-12,15H2,1-2H3,(H,26,29)(H,27,28).
What are the key properties of 2-[[2-(4-cyano-2-ethoxyphenoxy)acetyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[[2-(4-cyano-2-ethoxyphenoxy)acetyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 471.58 g/mol, XLogP of 3.68, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-cyano-2-ethoxyphenoxy)acetyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 43034306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).