2-[3-(4-ethoxybutanoyl)azetidin-1-yl]-5-oxo-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidine-6-carboxylic acid

C20H21N5O5S — CID 146958189

IUPAC2-[3-(4-ethoxybutanoyl)azetidin-1-yl]-5-oxo-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidine-6-carboxylic acid
SMILESCCOCCCC(=O)C1CN(c2ncc3c(=O)c(C(=O)O)cn(-c4nccs4)c3n2)C1
InChIInChI=1S/C20H21N5O5S/c1-2-30-6-3-4-15(26)12-9-24(10-12)19-22-8-13-16(27)14(18(28)29)11-25(17(13)23-19)20-21-5-7-31-20/h5,7-8,11-12H,2-4,6,9-10H2,1H3,(H,28,29)
InChIKeyAKBFDHHLRUXMBQ-UHFFFAOYSA-N
MW443.49 g/mol
LogP1.76
Rot. Bonds9

About 2-[3-(4-ethoxybutanoyl)azetidin-1-yl]-5-oxo-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidine-6-carboxylic acid

2-[3-(4-ethoxybutanoyl)azetidin-1-yl]-5-oxo-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 146958189) has the molecular formula C20H21N5O5S and a molecular weight of 443.49 g/mol. Its IUPAC name is 2-[3-(4-ethoxybutanoyl)azetidin-1-yl]-5-oxo-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name2-[3-(4-ethoxybutanoyl)azetidin-1-yl]-5-oxo-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID146958189
Molecular FormulaC20H21N5O5S
Molecular Weight443.49 g/mol
Exact Mass443.13
IUPAC Name2-[3-(4-ethoxybutanoyl)azetidin-1-yl]-5-oxo-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidine-6-carboxylic acid
SMILESCCOCCCC(=O)C1CN(c2ncc3c(=O)c(C(=O)O)cn(-c4nccs4)c3n2)C1
InChIInChI=1S/C20H21N5O5S/c1-2-30-6-3-4-15(26)12-9-24(10-12)19-22-8-13-16(27)14(18(28)29)11-25(17(13)23-19)20-21-5-7-31-20/h5,7-8,11-12H,2-4,6,9-10H2,1H3,(H,28,29)
InChIKeyAKBFDHHLRUXMBQ-UHFFFAOYSA-N
XLogP1.76
TPSA127.51 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.49
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-ethoxybutanoyl)azetidin-1-yl]-5-oxo-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 2-[3-(4-ethoxybutanoyl)azetidin-1-yl]-5-oxo-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidine-6-carboxylic acid (CID 146958189) is 2-[3-(4-ethoxybutanoyl)azetidin-1-yl]-5-oxo-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 2-[3-(4-ethoxybutanoyl)azetidin-1-yl]-5-oxo-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 2-[3-(4-ethoxybutanoyl)azetidin-1-yl]-5-oxo-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidine-6-carboxylic acid is CCOCCCC(=O)C1CN(c2ncc3c(=O)c(C(=O)O)cn(-c4nccs4)c3n2)C1.
What is the InChIKey of 2-[3-(4-ethoxybutanoyl)azetidin-1-yl]-5-oxo-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is AKBFDHHLRUXMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O5S/c1-2-30-6-3-4-15(26)12-9-24(10-12)19-22-8-13-16(27)14(18(28)29)11-25(17(13)23-19)20-21-5-7-31-20/h5,7-8,11-12H,2-4,6,9-10H2,1H3,(H,28,29).
What are the key properties of 2-[3-(4-ethoxybutanoyl)azetidin-1-yl]-5-oxo-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidine-6-carboxylic acid?
2-[3-(4-ethoxybutanoyl)azetidin-1-yl]-5-oxo-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 443.49 g/mol, XLogP of 1.76, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-ethoxybutanoyl)azetidin-1-yl]-5-oxo-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 146958189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).