2-[3-[2-(2-methoxyphenoxy)ethyl-methylamino]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C22H29N3O4S — CID 55846767

IUPAC2-[3-[2-(2-methoxyphenoxy)ethyl-methylamino]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1ccccc1OCCN(C)CCC(=O)Nc1sc2c(c1C(N)=O)CCCC2
InChIInChI=1S/C22H29N3O4S/c1-25(13-14-29-17-9-5-4-8-16(17)28-2)12-11-19(26)24-22-20(21(23)27)15-7-3-6-10-18(15)30-22/h4-5,8-9H,3,6-7,10-14H2,1-2H3,(H2,23,27)(H,24,26)
InChIKeyFRTDKJSMIYOYPD-UHFFFAOYSA-N
MW431.56 g/mol
LogP3.07
Rot. Bonds10

About 2-[3-[2-(2-methoxyphenoxy)ethyl-methylamino]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[3-[2-(2-methoxyphenoxy)ethyl-methylamino]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 55846767) has the molecular formula C22H29N3O4S and a molecular weight of 431.56 g/mol. Its IUPAC name is 2-[3-[2-(2-methoxyphenoxy)ethyl-methylamino]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[3-[2-(2-methoxyphenoxy)ethyl-methylamino]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID55846767
Molecular FormulaC22H29N3O4S
Molecular Weight431.56 g/mol
Exact Mass431.19
IUPAC Name2-[3-[2-(2-methoxyphenoxy)ethyl-methylamino]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1ccccc1OCCN(C)CCC(=O)Nc1sc2c(c1C(N)=O)CCCC2
InChIInChI=1S/C22H29N3O4S/c1-25(13-14-29-17-9-5-4-8-16(17)28-2)12-11-19(26)24-22-20(21(23)27)15-7-3-6-10-18(15)30-22/h4-5,8-9H,3,6-7,10-14H2,1-2H3,(H2,23,27)(H,24,26)
InChIKeyFRTDKJSMIYOYPD-UHFFFAOYSA-N
XLogP3.07
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[3-[2-(2-methoxyphenoxy)ethyl-methylamino]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Related Compounds

2-[[2-[methyl(2-phenoxyethyl)amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 8798018
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-[methyl-[2-(2-methylphenoxy)ethyl]amino]propanamide
CID 24595057
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 8524240
2-[(2,6-dimethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1219754
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[methyl(2-phenoxyethyl)amino]propanamide
CID 8797523
2-[[2-(2-methoxyphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 28859146
2-[2-[methyl-[2-(2-methylphenoxy)ethyl]amino]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 24507574
2-[[2-[benzyl(methyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 8901444
N,N'-bis(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide
CID 4123677
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 2416188
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[2-(4-fluorophenoxy)ethyl-methylamino]propanamide
CID 24507598
2-[4-(4-methoxyphenyl)sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 41086460

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(2-methoxyphenoxy)ethyl-methylamino]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[3-[2-(2-methoxyphenoxy)ethyl-methylamino]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 55846767) is 2-[3-[2-(2-methoxyphenoxy)ethyl-methylamino]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[3-[2-(2-methoxyphenoxy)ethyl-methylamino]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[3-[2-(2-methoxyphenoxy)ethyl-methylamino]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1ccccc1OCCN(C)CCC(=O)Nc1sc2c(c1C(N)=O)CCCC2.
What is the InChIKey of 2-[3-[2-(2-methoxyphenoxy)ethyl-methylamino]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is FRTDKJSMIYOYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4S/c1-25(13-14-29-17-9-5-4-8-16(17)28-2)12-11-19(26)24-22-20(21(23)27)15-7-3-6-10-18(15)30-22/h4-5,8-9H,3,6-7,10-14H2,1-2H3,(H2,23,27)(H,24,26).
What are the key properties of 2-[3-[2-(2-methoxyphenoxy)ethyl-methylamino]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[3-[2-(2-methoxyphenoxy)ethyl-methylamino]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 431.56 g/mol, XLogP of 3.07, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(2-methoxyphenoxy)ethyl-methylamino]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 55846767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).