methyl 3-[(R)-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoate

C27H29ClN2O3S2 — CID 93477630

About methyl 3-[(R)-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoate

methyl 3-[(R)-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoate (PubChem CID 93477630) has the molecular formula C27H29ClN2O3S2 and a molecular weight of 529.13 g/mol. Its IUPAC name is methyl 3-[(R)-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoate.

Molecular Properties

• Compound Name: methyl 3-[(R)-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoate
• PubChem CID: 93477630
• Molecular Formula: C27H29ClN2O3S2
• Molecular Weight: 529.13 g/mol
• Exact Mass: 528.13
• IUPAC Name: methyl 3-[(R)-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoate
• SMILES: COC(=O)CCS[C@@H](SCCC(=O)N(C)C)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
• InChI: InChI=1S/C27H29ClN2O3S2/c1-30(2)25(31)13-15-34-27(35-16-14-26(32)33-3)21-6-4-5-19(17-21)7-11-23-12-9-20-8-10-22(28)18-24(20)29-23/h4-12,17-18,27H,13-16H2,1-3H3/b11-7+/t27-/m1/s1
• InChIKey: LKJDBNVYDOBYMF-LUHYECIISA-N
• XLogP: 6.57
• TPSA: 59.50 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.13
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(R)-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoate?

The IUPAC name of methyl 3-[(R)-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoate (CID 93477630) is methyl 3-[(R)-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoate.

What is the SMILES notation for methyl 3-[(R)-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoate?

The canonical SMILES for methyl 3-[(R)-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoate is COC(=O)CCS[C@@H](SCCC(=O)N(C)C)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.

What is the InChIKey of methyl 3-[(R)-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoate?

The InChIKey is LKJDBNVYDOBYMF-LUHYECIISA-N. The full InChI is InChI=1S/C27H29ClN2O3S2/c1-30(2)25(31)13-15-34-27(35-16-14-26(32)33-3)21-6-4-5-19(17-21)7-11-23-12-9-20-8-10-22(28)18-24(20)29-23/h4-12,17-18,27H,13-16H2,1-3H3/b11-7+/t27-/m1/s1.

What are the key properties of methyl 3-[(R)-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoate?

methyl 3-[(R)-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoate has a molecular weight of 529.13 g/mol, XLogP of 6.57, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(R)-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoate is sourced from PubChem (CID 93477630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).