propan-2-yl 5-[[1-[4-[(1S)-1-hydroxyheptyl]phenyl]-5-oxopyrrolidin-2-yl]-methoxymethyl]thiophene-2-carboxylate

C27H37NO5S — CID 69056439

IUPACpropan-2-yl 5-[[1-[4-[(1S)-1-hydroxyheptyl]phenyl]-5-oxopyrrolidin-2-yl]-methoxymethyl]thiophene-2-carboxylate
SMILESCCCCCC[C@H](O)c1ccc(N2C(=O)CCC2C(OC)c2ccc(C(=O)OC(C)C)s2)cc1
InChIInChI=1S/C27H37NO5S/c1-5-6-7-8-9-22(29)19-10-12-20(13-11-19)28-21(14-17-25(28)30)26(32-4)23-15-16-24(34-23)27(31)33-18(2)3/h10-13,15-16,18,21-22,26,29H,5-9,14,17H2,1-4H3/t21?,22-,26?/m0/s1
InChIKeyPIBDOROBZXTWKJ-HCYSDIRSSA-N
MW487.66 g/mol
LogP6.20
Rot. Bonds12

About propan-2-yl 5-[[1-[4-[(1S)-1-hydroxyheptyl]phenyl]-5-oxopyrrolidin-2-yl]-methoxymethyl]thiophene-2-carboxylate

propan-2-yl 5-[[1-[4-[(1S)-1-hydroxyheptyl]phenyl]-5-oxopyrrolidin-2-yl]-methoxymethyl]thiophene-2-carboxylate (PubChem CID 69056439) has the molecular formula C27H37NO5S and a molecular weight of 487.66 g/mol. Its IUPAC name is propan-2-yl 5-[[1-[4-[(1S)-1-hydroxyheptyl]phenyl]-5-oxopyrrolidin-2-yl]-methoxymethyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-[[1-[4-[(1S)-1-hydroxyheptyl]phenyl]-5-oxopyrrolidin-2-yl]-methoxymethyl]thiophene-2-carboxylate
PubChem CID69056439
Molecular FormulaC27H37NO5S
Molecular Weight487.66 g/mol
Exact Mass487.24
IUPAC Namepropan-2-yl 5-[[1-[4-[(1S)-1-hydroxyheptyl]phenyl]-5-oxopyrrolidin-2-yl]-methoxymethyl]thiophene-2-carboxylate
SMILESCCCCCC[C@H](O)c1ccc(N2C(=O)CCC2C(OC)c2ccc(C(=O)OC(C)C)s2)cc1
InChIInChI=1S/C27H37NO5S/c1-5-6-7-8-9-22(29)19-10-12-20(13-11-19)28-21(14-17-25(28)30)26(32-4)23-15-16-24(34-23)27(31)33-18(2)3/h10-13,15-16,18,21-22,26,29H,5-9,14,17H2,1-4H3/t21?,22-,26?/m0/s1
InChIKeyPIBDOROBZXTWKJ-HCYSDIRSSA-N
XLogP6.20
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.66
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze propan-2-yl 5-[[1-[4-[(1S)-1-hydroxyheptyl]phenyl]-5-oxopyrrolidin-2-yl]-methoxymethyl]thiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(R)-[1-[4-(1-hydroxyhexyl)phenyl]-6-oxopiperidin-2-yl]-methoxymethyl]thiophene-2-carboxylic acid
CID 68580277
propan-2-yl 5-[3-[(4R)-3-[4-[(1S)-1-hydroxyhexyl]phenyl]-2,5-dioxoimidazolidin-4-yl]propyl]thiophene-2-carboxylate
CID 68943542
methyl 5-[3-[1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]prop-2-enyl]thiophene-2-carboxylate
CID 76650551
propan-2-yl 5-[3-[3-[4-(1-hydroxyhexyl)phenyl]-2,5-dioxoimidazolidin-4-yl]propyl]thiophene-2-carboxylate
CID 24748704
propan-2-yl 3-[3-[(2S)-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate
CID 172818786
propyl 5-[3-[(2R)-1-[4-[(1S)-1-hydroxyhexyl]phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate
CID 70660624
propan-2-yl 2-[2-[1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate
CID 75240605
(5R)-1-[4-(1-hydroxyhexyl)phenyl]-5-(hydroxymethyl)pyrrolidin-2-one
CID 70970630
5-[3-[(2S)-1-[4-(1-hydroxyheptyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylic acid
CID 16725337
[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl] 5-[3-[(2S)-1-[4-[(1S)-1-hydroxyhexyl]phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate
CID 121266194
propan-2-yl 5-[[4-(1-hydroxyhexyl)phenyl]-[(5-oxopyrrol-2-yl)methoxy]methyl]thiophene-2-carboxylate
CID 174754420
5-[[1-[4-(1-hydroxyhexyl)phenyl]-6-oxopiperidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid
CID 74109136

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-[[1-[4-[(1S)-1-hydroxyheptyl]phenyl]-5-oxopyrrolidin-2-yl]-methoxymethyl]thiophene-2-carboxylate?
The IUPAC name of propan-2-yl 5-[[1-[4-[(1S)-1-hydroxyheptyl]phenyl]-5-oxopyrrolidin-2-yl]-methoxymethyl]thiophene-2-carboxylate (CID 69056439) is propan-2-yl 5-[[1-[4-[(1S)-1-hydroxyheptyl]phenyl]-5-oxopyrrolidin-2-yl]-methoxymethyl]thiophene-2-carboxylate.
What is the SMILES notation for propan-2-yl 5-[[1-[4-[(1S)-1-hydroxyheptyl]phenyl]-5-oxopyrrolidin-2-yl]-methoxymethyl]thiophene-2-carboxylate?
The canonical SMILES for propan-2-yl 5-[[1-[4-[(1S)-1-hydroxyheptyl]phenyl]-5-oxopyrrolidin-2-yl]-methoxymethyl]thiophene-2-carboxylate is CCCCCC[C@H](O)c1ccc(N2C(=O)CCC2C(OC)c2ccc(C(=O)OC(C)C)s2)cc1.
What is the InChIKey of propan-2-yl 5-[[1-[4-[(1S)-1-hydroxyheptyl]phenyl]-5-oxopyrrolidin-2-yl]-methoxymethyl]thiophene-2-carboxylate?
The InChIKey is PIBDOROBZXTWKJ-HCYSDIRSSA-N. The full InChI is InChI=1S/C27H37NO5S/c1-5-6-7-8-9-22(29)19-10-12-20(13-11-19)28-21(14-17-25(28)30)26(32-4)23-15-16-24(34-23)27(31)33-18(2)3/h10-13,15-16,18,21-22,26,29H,5-9,14,17H2,1-4H3/t21?,22-,26?/m0/s1.
What are the key properties of propan-2-yl 5-[[1-[4-[(1S)-1-hydroxyheptyl]phenyl]-5-oxopyrrolidin-2-yl]-methoxymethyl]thiophene-2-carboxylate?
propan-2-yl 5-[[1-[4-[(1S)-1-hydroxyheptyl]phenyl]-5-oxopyrrolidin-2-yl]-methoxymethyl]thiophene-2-carboxylate has a molecular weight of 487.66 g/mol, XLogP of 6.20, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-[[1-[4-[(1S)-1-hydroxyheptyl]phenyl]-5-oxopyrrolidin-2-yl]-methoxymethyl]thiophene-2-carboxylate is sourced from PubChem (CID 69056439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).