methyl 7-[(2R)-2-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoate

C26H32ClNO4S — CID 90903702

IUPACmethyl 7-[(2R)-2-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoate
SMILESCOC(=O)CCCC=CCN1C(=O)CCC[C@@H]1C=CC(O)CCc1sc2ccccc2c1Cl
InChIInChI=1S/C26H32ClNO4S/c1-32-25(31)13-4-2-3-7-18-28-19(9-8-12-24(28)30)14-15-20(29)16-17-23-26(27)21-10-5-6-11-22(21)33-23/h3,5-7,10-11,14-15,19-20,29H,2,4,8-9,12-13,16-18H2,1H3/t19-,20?/m1/s1
InChIKeyYDTXJJVFPKXVCX-FIWHBWSRSA-N
MW490.07 g/mol
LogP5.68
Rot. Bonds11

About methyl 7-[(2R)-2-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoate

methyl 7-[(2R)-2-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoate (PubChem CID 90903702) has the molecular formula C26H32ClNO4S and a molecular weight of 490.07 g/mol. Its IUPAC name is methyl 7-[(2R)-2-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoate.

Molecular Properties

Compound Namemethyl 7-[(2R)-2-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoate
PubChem CID90903702
Molecular FormulaC26H32ClNO4S
Molecular Weight490.07 g/mol
Exact Mass489.17
IUPAC Namemethyl 7-[(2R)-2-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoate
SMILESCOC(=O)CCCC=CCN1C(=O)CCC[C@@H]1C=CC(O)CCc1sc2ccccc2c1Cl
InChIInChI=1S/C26H32ClNO4S/c1-32-25(31)13-4-2-3-7-18-28-19(9-8-12-24(28)30)14-15-20(29)16-17-23-26(27)21-10-5-6-11-22(21)33-23/h3,5-7,10-11,14-15,19-20,29H,2,4,8-9,12-13,16-18H2,1H3/t19-,20?/m1/s1
InChIKeyYDTXJJVFPKXVCX-FIWHBWSRSA-N
XLogP5.68
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.07
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(2R)-2-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoate?
The IUPAC name of methyl 7-[(2R)-2-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoate (CID 90903702) is methyl 7-[(2R)-2-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoate.
What is the SMILES notation for methyl 7-[(2R)-2-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoate?
The canonical SMILES for methyl 7-[(2R)-2-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoate is COC(=O)CCCC=CCN1C(=O)CCC[C@@H]1C=CC(O)CCc1sc2ccccc2c1Cl.
What is the InChIKey of methyl 7-[(2R)-2-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoate?
The InChIKey is YDTXJJVFPKXVCX-FIWHBWSRSA-N. The full InChI is InChI=1S/C26H32ClNO4S/c1-32-25(31)13-4-2-3-7-18-28-19(9-8-12-24(28)30)14-15-20(29)16-17-23-26(27)21-10-5-6-11-22(21)33-23/h3,5-7,10-11,14-15,19-20,29H,2,4,8-9,12-13,16-18H2,1H3/t19-,20?/m1/s1.
What are the key properties of methyl 7-[(2R)-2-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoate?
methyl 7-[(2R)-2-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoate has a molecular weight of 490.07 g/mol, XLogP of 5.68, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(2R)-2-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoate is sourced from PubChem (CID 90903702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).