methyl (Z)-7-[(2R)-2-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-5-oxopyrrolidin-1-yl]hept-5-enoate

C25H30ClNO4S — CID 58882433

IUPACmethyl (Z)-7-[(2R)-2-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-5-oxopyrrolidin-1-yl]hept-5-enoate
SMILESCOC(=O)CCC/C=C\CN1C(=O)CC[C@@H]1/C=C/C(O)CCc1sc2ccccc2c1Cl
InChIInChI=1S/C25H30ClNO4S/c1-31-24(30)10-4-2-3-7-17-27-18(12-16-23(27)29)11-13-19(28)14-15-22-25(26)20-8-5-6-9-21(20)32-22/h3,5-9,11,13,18-19,28H,2,4,10,12,14-17H2,1H3/b7-3-,13-11+/t18-,19?/m0/s1
InChIKeyFJTLTMRJWAFFQV-XKBCCCECSA-N
MW476.04 g/mol
LogP5.29
Rot. Bonds11

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

methyl (Z)-7-[(2R)-2-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-5-oxopyrrolidin-1-yl]hept-5-enoate (PubChem CID 58882433) has the molecular formula C25H30ClNO4S and a molecular weight of 476.04 g/mol. Its IUPAC name is methyl (Z)-7-[(2R)-2-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-5-oxopyrrolidin-1-yl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-7-[(2R)-2-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-5-oxopyrrolidin-1-yl]hept-5-enoate
PubChem CID58882433
Molecular FormulaC25H30ClNO4S
Molecular Weight476.04 g/mol
Exact Mass475.16
IUPAC Namemethyl (Z)-7-[(2R)-2-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-5-oxopyrrolidin-1-yl]hept-5-enoate
SMILESCOC(=O)CCC/C=C\CN1C(=O)CC[C@@H]1/C=C/C(O)CCc1sc2ccccc2c1Cl
InChIInChI=1S/C25H30ClNO4S/c1-31-24(30)10-4-2-3-7-17-27-18(12-16-23(27)29)11-13-19(28)14-15-22-25(26)20-8-5-6-9-21(20)32-22/h3,5-9,11,13,18-19,28H,2,4,10,12,14-17H2,1H3/b7-3-,13-11+/t18-,19?/m0/s1
InChIKeyFJTLTMRJWAFFQV-XKBCCCECSA-N
XLogP5.29
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.04
LogP ≤ 55.29
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'}

Analyze methyl (Z)-7-[(2R)-2-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-5-oxopyrrolidin-1-yl]hept-5-enoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7-[(2R)-2-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-5-oxopyrrolidin-1-yl]hept-5-enoate?
The IUPAC name of methyl (Z)-7-[(2R)-2-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-5-oxopyrrolidin-1-yl]hept-5-enoate (CID 58882433) is methyl (Z)-7-[(2R)-2-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-5-oxopyrrolidin-1-yl]hept-5-enoate.
What is the SMILES notation for methyl (Z)-7-[(2R)-2-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-5-oxopyrrolidin-1-yl]hept-5-enoate?
The canonical SMILES for methyl (Z)-7-[(2R)-2-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-5-oxopyrrolidin-1-yl]hept-5-enoate is COC(=O)CCC/C=C\CN1C(=O)CC[C@@H]1/C=C/C(O)CCc1sc2ccccc2c1Cl.
What is the InChIKey of methyl (Z)-7-[(2R)-2-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-5-oxopyrrolidin-1-yl]hept-5-enoate?
The InChIKey is FJTLTMRJWAFFQV-XKBCCCECSA-N. The full InChI is InChI=1S/C25H30ClNO4S/c1-31-24(30)10-4-2-3-7-17-27-18(12-16-23(27)29)11-13-19(28)14-15-22-25(26)20-8-5-6-9-21(20)32-22/h3,5-9,11,13,18-19,28H,2,4,10,12,14-17H2,1H3/b7-3-,13-11+/t18-,19?/m0/s1.
What are the key properties of methyl (Z)-7-[(2R)-2-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-5-oxopyrrolidin-1-yl]hept-5-enoate?
methyl (Z)-7-[(2R)-2-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-5-oxopyrrolidin-1-yl]hept-5-enoate has a molecular weight of 476.04 g/mol, XLogP of 5.29, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-7-[(2R)-2-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-5-oxopyrrolidin-1-yl]hept-5-enoate is sourced from PubChem (CID 58882433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).