methyl 2-[[2-[3-(4-morpholin-4-ylsulfonylphenyl)propanoyloxy]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C24H28N2O8S2 — CID 3445623

IUPACmethyl 2-[[2-[3-(4-morpholin-4-ylsulfonylphenyl)propanoyloxy]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2c1CCC2
InChIInChI=1S/C24H28N2O8S2/c1-32-24(29)22-18-3-2-4-19(18)35-23(22)25-20(27)15-34-21(28)10-7-16-5-8-17(9-6-16)36(30,31)26-11-13-33-14-12-26/h5-6,8-9H,2-4,7,10-15H2,1H3,(H,25,27)
InChIKeyRVGXFQLKWFQFMO-UHFFFAOYSA-N
MW536.63 g/mol
LogP2.16
Rot. Bonds9

About methyl 2-[[2-[3-(4-morpholin-4-ylsulfonylphenyl)propanoyloxy]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

methyl 2-[[2-[3-(4-morpholin-4-ylsulfonylphenyl)propanoyloxy]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 3445623) has the molecular formula C24H28N2O8S2 and a molecular weight of 536.63 g/mol. Its IUPAC name is methyl 2-[[2-[3-(4-morpholin-4-ylsulfonylphenyl)propanoyloxy]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[3-(4-morpholin-4-ylsulfonylphenyl)propanoyloxy]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID3445623
Molecular FormulaC24H28N2O8S2
Molecular Weight536.63 g/mol
Exact Mass536.13
IUPAC Namemethyl 2-[[2-[3-(4-morpholin-4-ylsulfonylphenyl)propanoyloxy]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2c1CCC2
InChIInChI=1S/C24H28N2O8S2/c1-32-24(29)22-18-3-2-4-19(18)35-23(22)25-20(27)15-34-21(28)10-7-16-5-8-17(9-6-16)36(30,31)26-11-13-33-14-12-26/h5-6,8-9H,2-4,7,10-15H2,1H3,(H,25,27)
InChIKeyRVGXFQLKWFQFMO-UHFFFAOYSA-N
XLogP2.16
TPSA128.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.63
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[3-(4-morpholin-4-ylsulfonylphenyl)propanoyloxy]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-[3-(4-morpholin-4-ylsulfonylphenyl)propanoyloxy]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 3445623) is methyl 2-[[2-[3-(4-morpholin-4-ylsulfonylphenyl)propanoyloxy]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[3-(4-morpholin-4-ylsulfonylphenyl)propanoyloxy]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[3-(4-morpholin-4-ylsulfonylphenyl)propanoyloxy]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2c1CCC2.
What is the InChIKey of methyl 2-[[2-[3-(4-morpholin-4-ylsulfonylphenyl)propanoyloxy]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is RVGXFQLKWFQFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O8S2/c1-32-24(29)22-18-3-2-4-19(18)35-23(22)25-20(27)15-34-21(28)10-7-16-5-8-17(9-6-16)36(30,31)26-11-13-33-14-12-26/h5-6,8-9H,2-4,7,10-15H2,1H3,(H,25,27).
What are the key properties of methyl 2-[[2-[3-(4-morpholin-4-ylsulfonylphenyl)propanoyloxy]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
methyl 2-[[2-[3-(4-morpholin-4-ylsulfonylphenyl)propanoyloxy]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 536.63 g/mol, XLogP of 2.16, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[3-(4-morpholin-4-ylsulfonylphenyl)propanoyloxy]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 3445623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).