2-amino-5-(5-chlorothiophen-2-yl)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-oxopent-2-enamide

C21H25ClN4O2S — CID 163925573

IUPAC2-amino-5-(5-chlorothiophen-2-yl)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-oxopent-2-enamide
SMILESCN(C)C1CCN(c2ccc(NC(=O)C(N)=CC(=O)Cc3ccc(Cl)s3)cc2)C1
InChIInChI=1S/C21H25ClN4O2S/c1-25(2)16-9-10-26(13-16)15-5-3-14(4-6-15)24-21(28)19(23)12-17(27)11-18-7-8-20(22)29-18/h3-8,12,16H,9-11,13,23H2,1-2H3,(H,24,28)
InChIKeyYFXDSUTZLQIBJI-UHFFFAOYSA-N
MW432.98 g/mol
LogP3.13
Rot. Bonds7

About 2-amino-5-(5-chlorothiophen-2-yl)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-oxopent-2-enamide

2-amino-5-(5-chlorothiophen-2-yl)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-oxopent-2-enamide (PubChem CID 163925573) has the molecular formula C21H25ClN4O2S and a molecular weight of 432.98 g/mol. Its IUPAC name is 2-amino-5-(5-chlorothiophen-2-yl)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-oxopent-2-enamide.

Molecular Properties

Compound Name2-amino-5-(5-chlorothiophen-2-yl)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-oxopent-2-enamide
PubChem CID163925573
Molecular FormulaC21H25ClN4O2S
Molecular Weight432.98 g/mol
Exact Mass432.14
IUPAC Name2-amino-5-(5-chlorothiophen-2-yl)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-oxopent-2-enamide
SMILESCN(C)C1CCN(c2ccc(NC(=O)C(N)=CC(=O)Cc3ccc(Cl)s3)cc2)C1
InChIInChI=1S/C21H25ClN4O2S/c1-25(2)16-9-10-26(13-16)15-5-3-14(4-6-15)24-21(28)19(23)12-17(27)11-18-7-8-20(22)29-18/h3-8,12,16H,9-11,13,23H2,1-2H3,(H,24,28)
InChIKeyYFXDSUTZLQIBJI-UHFFFAOYSA-N
XLogP3.13
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.98
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-amino-5-(5-chlorothiophen-2-yl)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-oxopent-2-enamide 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 2-amino-5-(5-chlorothiophen-2-yl)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-oxopent-2-enamide?
The IUPAC name of 2-amino-5-(5-chlorothiophen-2-yl)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-oxopent-2-enamide (CID 163925573) is 2-amino-5-(5-chlorothiophen-2-yl)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-oxopent-2-enamide.
What is the SMILES notation for 2-amino-5-(5-chlorothiophen-2-yl)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-oxopent-2-enamide?
The canonical SMILES for 2-amino-5-(5-chlorothiophen-2-yl)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-oxopent-2-enamide is CN(C)C1CCN(c2ccc(NC(=O)C(N)=CC(=O)Cc3ccc(Cl)s3)cc2)C1.
What is the InChIKey of 2-amino-5-(5-chlorothiophen-2-yl)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-oxopent-2-enamide?
The InChIKey is YFXDSUTZLQIBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O2S/c1-25(2)16-9-10-26(13-16)15-5-3-14(4-6-15)24-21(28)19(23)12-17(27)11-18-7-8-20(22)29-18/h3-8,12,16H,9-11,13,23H2,1-2H3,(H,24,28).
What are the key properties of 2-amino-5-(5-chlorothiophen-2-yl)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-oxopent-2-enamide?
2-amino-5-(5-chlorothiophen-2-yl)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-oxopent-2-enamide has a molecular weight of 432.98 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(5-chlorothiophen-2-yl)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-oxopent-2-enamide is sourced from PubChem (CID 163925573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).