ethyl 2-[[2-(4-methoxyphenyl)-2-oxoethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C19H21NO4S — CID 110825638

IUPACethyl 2-[[2-(4-methoxyphenyl)-2-oxoethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NCC(=O)c2ccc(OC)cc2)sc2c1CCC2
InChIInChI=1S/C19H21NO4S/c1-3-24-19(22)17-14-5-4-6-16(14)25-18(17)20-11-15(21)12-7-9-13(23-2)10-8-12/h7-10,20H,3-6,11H2,1-2H3
InChIKeyZJRSSCBILVZRKL-UHFFFAOYSA-N
MW359.45 g/mol
LogP3.72
Rot. Bonds7

About ethyl 2-[[2-(4-methoxyphenyl)-2-oxoethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

ethyl 2-[[2-(4-methoxyphenyl)-2-oxoethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 110825638) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is ethyl 2-[[2-(4-methoxyphenyl)-2-oxoethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(4-methoxyphenyl)-2-oxoethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID110825638
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Nameethyl 2-[[2-(4-methoxyphenyl)-2-oxoethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NCC(=O)c2ccc(OC)cc2)sc2c1CCC2
InChIInChI=1S/C19H21NO4S/c1-3-24-19(22)17-14-5-4-6-16(14)25-18(17)20-11-15(21)12-7-9-13(23-2)10-8-12/h7-10,20H,3-6,11H2,1-2H3
InChIKeyZJRSSCBILVZRKL-UHFFFAOYSA-N
XLogP3.72
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[2-(4-methoxyphenyl)-2-oxoethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 108807811
ethyl 2-[(4-methoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1420371
methyl 2-[[2-(4-chlorophenyl)-2-oxoethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 110825242
ethyl 2-[[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 3956012
ethyl 2-[3-(4-methoxyphenyl)sulfonylpropanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 41323826
ethyl 2-hydrazinyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 82056534
ethyl 2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126120035
ethyl 2-[[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1182548
ethyl 2-[(3-methylphenyl)methylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 110827400
ethyl 2-[[2-(4-bromoanilino)-2-oxoethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 169448265
ethyl 2-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 41324926
ethyl 2-(ethoxycarbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 648579

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(4-methoxyphenyl)-2-oxoethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(4-methoxyphenyl)-2-oxoethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 110825638) is ethyl 2-[[2-(4-methoxyphenyl)-2-oxoethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(4-methoxyphenyl)-2-oxoethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(4-methoxyphenyl)-2-oxoethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NCC(=O)c2ccc(OC)cc2)sc2c1CCC2.
What is the InChIKey of ethyl 2-[[2-(4-methoxyphenyl)-2-oxoethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is ZJRSSCBILVZRKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4S/c1-3-24-19(22)17-14-5-4-6-16(14)25-18(17)20-11-15(21)12-7-9-13(23-2)10-8-12/h7-10,20H,3-6,11H2,1-2H3.
What are the key properties of ethyl 2-[[2-(4-methoxyphenyl)-2-oxoethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
ethyl 2-[[2-(4-methoxyphenyl)-2-oxoethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 359.45 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(4-methoxyphenyl)-2-oxoethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 110825638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).