propan-2-yl 3-[3-[(2S)-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate

C27H37NO4S — CID 172818786

IUPACpropan-2-yl 3-[3-[(2S)-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate
SMILESCCCCCC(O)c1ccc(N2C(=O)CC[C@@H]2CCCc2ccsc2C(=O)OC(C)C)cc1
InChIInChI=1S/C27H37NO4S/c1-4-5-6-10-24(29)20-11-13-23(14-12-20)28-22(15-16-25(28)30)9-7-8-21-17-18-33-26(21)27(31)32-19(2)3/h11-14,17-19,22,24,29H,4-10,15-16H2,1-3H3/t22-,24?/m0/s1
InChIKeyTYAYVJKAKIGDIB-OWJIYDKWSA-N
MW471.66 g/mol
LogP6.45
Rot. Bonds12

About propan-2-yl 3-[3-[(2S)-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate

propan-2-yl 3-[3-[(2S)-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate (PubChem CID 172818786) has the molecular formula C27H37NO4S and a molecular weight of 471.66 g/mol. Its IUPAC name is propan-2-yl 3-[3-[(2S)-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-[3-[(2S)-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate
PubChem CID172818786
Molecular FormulaC27H37NO4S
Molecular Weight471.66 g/mol
Exact Mass471.24
IUPAC Namepropan-2-yl 3-[3-[(2S)-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate
SMILESCCCCCC(O)c1ccc(N2C(=O)CC[C@@H]2CCCc2ccsc2C(=O)OC(C)C)cc1
InChIInChI=1S/C27H37NO4S/c1-4-5-6-10-24(29)20-11-13-23(14-12-20)28-22(15-16-25(28)30)9-7-8-21-17-18-33-26(21)27(31)32-19(2)3/h11-14,17-19,22,24,29H,4-10,15-16H2,1-3H3/t22-,24?/m0/s1
InChIKeyTYAYVJKAKIGDIB-OWJIYDKWSA-N
XLogP6.45
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.66
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[3-[(2S)-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate?
The IUPAC name of propan-2-yl 3-[3-[(2S)-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate (CID 172818786) is propan-2-yl 3-[3-[(2S)-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate.
What is the SMILES notation for propan-2-yl 3-[3-[(2S)-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate?
The canonical SMILES for propan-2-yl 3-[3-[(2S)-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate is CCCCCC(O)c1ccc(N2C(=O)CC[C@@H]2CCCc2ccsc2C(=O)OC(C)C)cc1.
What is the InChIKey of propan-2-yl 3-[3-[(2S)-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate?
The InChIKey is TYAYVJKAKIGDIB-OWJIYDKWSA-N. The full InChI is InChI=1S/C27H37NO4S/c1-4-5-6-10-24(29)20-11-13-23(14-12-20)28-22(15-16-25(28)30)9-7-8-21-17-18-33-26(21)27(31)32-19(2)3/h11-14,17-19,22,24,29H,4-10,15-16H2,1-3H3/t22-,24?/m0/s1.
What are the key properties of propan-2-yl 3-[3-[(2S)-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate?
propan-2-yl 3-[3-[(2S)-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate has a molecular weight of 471.66 g/mol, XLogP of 6.45, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[3-[(2S)-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate is sourced from PubChem (CID 172818786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).