ethyl (E)-3-[(4-chlorobenzoyl)-cyclopentylamino]-3-(1-phenylethenylsulfanyl)prop-2-enoate

C25H26ClNO3S — CID 143070303

IUPACethyl (E)-3-[(4-chlorobenzoyl)-cyclopentylamino]-3-(1-phenylethenylsulfanyl)prop-2-enoate
SMILESC=C(S/C(=C/C(=O)OCC)N(C(=O)c1ccc(Cl)cc1)C1CCCC1)c1ccccc1
InChIInChI=1S/C25H26ClNO3S/c1-3-30-24(28)17-23(31-18(2)19-9-5-4-6-10-19)27(22-11-7-8-12-22)25(29)20-13-15-21(26)16-14-20/h4-6,9-10,13-17,22H,2-3,7-8,11-12H2,1H3/b23-17+
InChIKeyXWQWSFMLKFAZTQ-HAVVHWLPSA-N
MW456.01 g/mol
LogP6.53
Rot. Bonds8

About ethyl (E)-3-[(4-chlorobenzoyl)-cyclopentylamino]-3-(1-phenylethenylsulfanyl)prop-2-enoate

ethyl (E)-3-[(4-chlorobenzoyl)-cyclopentylamino]-3-(1-phenylethenylsulfanyl)prop-2-enoate (PubChem CID 143070303) has the molecular formula C25H26ClNO3S and a molecular weight of 456.01 g/mol. Its IUPAC name is ethyl (E)-3-[(4-chlorobenzoyl)-cyclopentylamino]-3-(1-phenylethenylsulfanyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(4-chlorobenzoyl)-cyclopentylamino]-3-(1-phenylethenylsulfanyl)prop-2-enoate
PubChem CID143070303
Molecular FormulaC25H26ClNO3S
Molecular Weight456.01 g/mol
Exact Mass455.13
IUPAC Nameethyl (E)-3-[(4-chlorobenzoyl)-cyclopentylamino]-3-(1-phenylethenylsulfanyl)prop-2-enoate
SMILESC=C(S/C(=C/C(=O)OCC)N(C(=O)c1ccc(Cl)cc1)C1CCCC1)c1ccccc1
InChIInChI=1S/C25H26ClNO3S/c1-3-30-24(28)17-23(31-18(2)19-9-5-4-6-10-19)27(22-11-7-8-12-22)25(29)20-13-15-21(26)16-14-20/h4-6,9-10,13-17,22H,2-3,7-8,11-12H2,1H3/b23-17+
InChIKeyXWQWSFMLKFAZTQ-HAVVHWLPSA-N
XLogP6.53
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.01
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (E)-3-[(4-chlorobenzoyl)-cyclopentylamino]-3-(1-phenylethenylsulfanyl)prop-2-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 ethyl (E)-3-[(4-chlorobenzoyl)-cyclopentylamino]-3-(1-phenylethenylsulfanyl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-[(4-chlorobenzoyl)-cyclopentylamino]-3-(1-phenylethenylsulfanyl)prop-2-enoate (CID 143070303) is ethyl (E)-3-[(4-chlorobenzoyl)-cyclopentylamino]-3-(1-phenylethenylsulfanyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(4-chlorobenzoyl)-cyclopentylamino]-3-(1-phenylethenylsulfanyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(4-chlorobenzoyl)-cyclopentylamino]-3-(1-phenylethenylsulfanyl)prop-2-enoate is C=C(S/C(=C/C(=O)OCC)N(C(=O)c1ccc(Cl)cc1)C1CCCC1)c1ccccc1.
What is the InChIKey of ethyl (E)-3-[(4-chlorobenzoyl)-cyclopentylamino]-3-(1-phenylethenylsulfanyl)prop-2-enoate?
The InChIKey is XWQWSFMLKFAZTQ-HAVVHWLPSA-N. The full InChI is InChI=1S/C25H26ClNO3S/c1-3-30-24(28)17-23(31-18(2)19-9-5-4-6-10-19)27(22-11-7-8-12-22)25(29)20-13-15-21(26)16-14-20/h4-6,9-10,13-17,22H,2-3,7-8,11-12H2,1H3/b23-17+.
What are the key properties of ethyl (E)-3-[(4-chlorobenzoyl)-cyclopentylamino]-3-(1-phenylethenylsulfanyl)prop-2-enoate?
ethyl (E)-3-[(4-chlorobenzoyl)-cyclopentylamino]-3-(1-phenylethenylsulfanyl)prop-2-enoate has a molecular weight of 456.01 g/mol, XLogP of 6.53, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(4-chlorobenzoyl)-cyclopentylamino]-3-(1-phenylethenylsulfanyl)prop-2-enoate is sourced from PubChem (CID 143070303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).