ethyl 3-[6-[3-[methyl-[(3-methyl-1-benzothiophen-2-yl)methyl]amino]-3-oxoprop-1-enyl]-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-3-yl]propanoate

C26H28N4O4S — CID 66967019

IUPACethyl 3-[6-[3-[methyl-[(3-methyl-1-benzothiophen-2-yl)methyl]amino]-3-oxoprop-1-enyl]-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-3-yl]propanoate
SMILESCCOC(=O)CCN1Cc2cc(C=CC(=O)N(C)Cc3sc4ccccc4c3C)cnc2NC1=O
InChIInChI=1S/C26H28N4O4S/c1-4-34-24(32)11-12-30-15-19-13-18(14-27-25(19)28-26(30)33)9-10-23(31)29(3)16-22-17(2)20-7-5-6-8-21(20)35-22/h5-10,13-14H,4,11-12,15-16H2,1-3H3,(H,27,28,33)
InChIKeyIJTVOOMLYFDRNH-UHFFFAOYSA-N
MW492.60 g/mol
LogP4.58
Rot. Bonds8

About ethyl 3-[6-[3-[methyl-[(3-methyl-1-benzothiophen-2-yl)methyl]amino]-3-oxoprop-1-enyl]-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-3-yl]propanoate

ethyl 3-[6-[3-[methyl-[(3-methyl-1-benzothiophen-2-yl)methyl]amino]-3-oxoprop-1-enyl]-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-3-yl]propanoate (PubChem CID 66967019) has the molecular formula C26H28N4O4S and a molecular weight of 492.60 g/mol. Its IUPAC name is ethyl 3-[6-[3-[methyl-[(3-methyl-1-benzothiophen-2-yl)methyl]amino]-3-oxoprop-1-enyl]-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-3-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[6-[3-[methyl-[(3-methyl-1-benzothiophen-2-yl)methyl]amino]-3-oxoprop-1-enyl]-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-3-yl]propanoate
PubChem CID66967019
Molecular FormulaC26H28N4O4S
Molecular Weight492.60 g/mol
Exact Mass492.18
IUPAC Nameethyl 3-[6-[3-[methyl-[(3-methyl-1-benzothiophen-2-yl)methyl]amino]-3-oxoprop-1-enyl]-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-3-yl]propanoate
SMILESCCOC(=O)CCN1Cc2cc(C=CC(=O)N(C)Cc3sc4ccccc4c3C)cnc2NC1=O
InChIInChI=1S/C26H28N4O4S/c1-4-34-24(32)11-12-30-15-19-13-18(14-27-25(19)28-26(30)33)9-10-23(31)29(3)16-22-17(2)20-7-5-6-8-21(20)35-22/h5-10,13-14H,4,11-12,15-16H2,1-3H3,(H,27,28,33)
InChIKeyIJTVOOMLYFDRNH-UHFFFAOYSA-N
XLogP4.58
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 3-[6-[3-[methyl-[(3-methyl-1-benzothiophen-2-yl)methyl]amino]-3-oxoprop-1-enyl]-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-3-yl]propanoate 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 3-[6-[3-[methyl-[(3-methyl-1-benzothiophen-2-yl)methyl]amino]-3-oxoprop-1-enyl]-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-3-yl]propanoate?
The IUPAC name of ethyl 3-[6-[3-[methyl-[(3-methyl-1-benzothiophen-2-yl)methyl]amino]-3-oxoprop-1-enyl]-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-3-yl]propanoate (CID 66967019) is ethyl 3-[6-[3-[methyl-[(3-methyl-1-benzothiophen-2-yl)methyl]amino]-3-oxoprop-1-enyl]-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-3-yl]propanoate.
What is the SMILES notation for ethyl 3-[6-[3-[methyl-[(3-methyl-1-benzothiophen-2-yl)methyl]amino]-3-oxoprop-1-enyl]-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-3-yl]propanoate?
The canonical SMILES for ethyl 3-[6-[3-[methyl-[(3-methyl-1-benzothiophen-2-yl)methyl]amino]-3-oxoprop-1-enyl]-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-3-yl]propanoate is CCOC(=O)CCN1Cc2cc(C=CC(=O)N(C)Cc3sc4ccccc4c3C)cnc2NC1=O.
What is the InChIKey of ethyl 3-[6-[3-[methyl-[(3-methyl-1-benzothiophen-2-yl)methyl]amino]-3-oxoprop-1-enyl]-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-3-yl]propanoate?
The InChIKey is IJTVOOMLYFDRNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O4S/c1-4-34-24(32)11-12-30-15-19-13-18(14-27-25(19)28-26(30)33)9-10-23(31)29(3)16-22-17(2)20-7-5-6-8-21(20)35-22/h5-10,13-14H,4,11-12,15-16H2,1-3H3,(H,27,28,33).
What are the key properties of ethyl 3-[6-[3-[methyl-[(3-methyl-1-benzothiophen-2-yl)methyl]amino]-3-oxoprop-1-enyl]-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-3-yl]propanoate?
ethyl 3-[6-[3-[methyl-[(3-methyl-1-benzothiophen-2-yl)methyl]amino]-3-oxoprop-1-enyl]-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-3-yl]propanoate has a molecular weight of 492.60 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[6-[3-[methyl-[(3-methyl-1-benzothiophen-2-yl)methyl]amino]-3-oxoprop-1-enyl]-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-3-yl]propanoate is sourced from PubChem (CID 66967019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).