ethyl 2-[[2-[(3S)-3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C22H25N3O4S — CID 55935548

IUPACethyl 2-[[2-[(3S)-3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CN2Cc3ccccc3C[C@H]2C(N)=O)sc2c1CCC2
InChIInChI=1S/C22H25N3O4S/c1-2-29-22(28)19-15-8-5-9-17(15)30-21(19)24-18(26)12-25-11-14-7-4-3-6-13(14)10-16(25)20(23)27/h3-4,6-7,16H,2,5,8-12H2,1H3,(H2,23,27)(H,24,26)/t16-/m0/s1
InChIKeyBFIAFEYIPGILML-INIZCTEOSA-N
MW427.53 g/mol
LogP2.26
Rot. Bonds6

About ethyl 2-[[2-[(3S)-3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

ethyl 2-[[2-[(3S)-3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 55935548) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is ethyl 2-[[2-[(3S)-3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[(3S)-3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID55935548
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC Nameethyl 2-[[2-[(3S)-3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CN2Cc3ccccc3C[C@H]2C(N)=O)sc2c1CCC2
InChIInChI=1S/C22H25N3O4S/c1-2-29-22(28)19-15-8-5-9-17(15)30-21(19)24-18(26)12-25-11-14-7-4-3-6-13(14)10-16(25)20(23)27/h3-4,6-7,16H,2,5,8-12H2,1H3,(H2,23,27)(H,24,26)/t16-/m0/s1
InChIKeyBFIAFEYIPGILML-INIZCTEOSA-N
XLogP2.26
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[2-[(3S)-3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[2-(3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate
CID 55381591
ethyl 2-[[2-(2-methyl-2,3-dihydroindol-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 22200036
ethyl 2-[[2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 9446725
ethyl 2-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 22198181
ethyl 2-[[2-[4-(2-hydroxyphenyl)piperazin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2685289
ethyl 2-[[2-[4-(2-fluorophenyl)piperazin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2685234
ethyl 2-[[2-(4-methylsulfanylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 41126339
ethyl 2-[[2-(benzylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1069047
ethyl 2-[[2-[benzyl(methyl)amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 8901317
ethyl 2-[[2-(4-benzylpiperidin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4920872
[2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-dimethylazanium
CID 7047611
ethyl 2-(3-phenylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1098594

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(3S)-3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[(3S)-3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 55935548) is ethyl 2-[[2-[(3S)-3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[(3S)-3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[(3S)-3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CN2Cc3ccccc3C[C@H]2C(N)=O)sc2c1CCC2.
What is the InChIKey of ethyl 2-[[2-[(3S)-3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is BFIAFEYIPGILML-INIZCTEOSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-2-29-22(28)19-15-8-5-9-17(15)30-21(19)24-18(26)12-25-11-14-7-4-3-6-13(14)10-16(25)20(23)27/h3-4,6-7,16H,2,5,8-12H2,1H3,(H2,23,27)(H,24,26)/t16-/m0/s1.
What are the key properties of ethyl 2-[[2-[(3S)-3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
ethyl 2-[[2-[(3S)-3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 427.53 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(3S)-3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 55935548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).