ethyl 7-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4-oxo-5-pyridin-4-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate

C23H21N5O5S — CID 86261358

IUPACethyl 7-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4-oxo-5-pyridin-4-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2nc(SCc3ccc([N+](=O)[O-])cc3)[nH]c(=O)c2C1c1ccncc1
InChIInChI=1S/C23H21N5O5S/c1-3-33-22(30)17-13(2)25-20-19(18(17)15-8-10-24-11-9-15)21(29)27-23(26-20)34-12-14-4-6-16(7-5-14)28(31)32/h4-11,18H,3,12H2,1-2H3,(H2,25,26,27,29)
InChIKeyBYQBERNHLPBKSQ-UHFFFAOYSA-N
MW479.52 g/mol
LogP3.76
Rot. Bonds7

About ethyl 7-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4-oxo-5-pyridin-4-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate

ethyl 7-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4-oxo-5-pyridin-4-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 86261358) has the molecular formula C23H21N5O5S and a molecular weight of 479.52 g/mol. Its IUPAC name is ethyl 7-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4-oxo-5-pyridin-4-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 7-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4-oxo-5-pyridin-4-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
PubChem CID86261358
Molecular FormulaC23H21N5O5S
Molecular Weight479.52 g/mol
Exact Mass479.13
IUPAC Nameethyl 7-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4-oxo-5-pyridin-4-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2nc(SCc3ccc([N+](=O)[O-])cc3)[nH]c(=O)c2C1c1ccncc1
InChIInChI=1S/C23H21N5O5S/c1-3-33-22(30)17-13(2)25-20-19(18(17)15-8-10-24-11-9-15)21(29)27-23(26-20)34-12-14-4-6-16(7-5-14)28(31)32/h4-11,18H,3,12H2,1-2H3,(H2,25,26,27,29)
InChIKeyBYQBERNHLPBKSQ-UHFFFAOYSA-N
XLogP3.76
TPSA140.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.52
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 7-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4-oxo-5-pyridin-4-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate 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 7-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4-oxo-5-pyridin-4-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 7-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4-oxo-5-pyridin-4-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (CID 86261358) is ethyl 7-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4-oxo-5-pyridin-4-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 7-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4-oxo-5-pyridin-4-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 7-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4-oxo-5-pyridin-4-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)Nc2nc(SCc3ccc([N+](=O)[O-])cc3)[nH]c(=O)c2C1c1ccncc1.
What is the InChIKey of ethyl 7-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4-oxo-5-pyridin-4-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is BYQBERNHLPBKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O5S/c1-3-33-22(30)17-13(2)25-20-19(18(17)15-8-10-24-11-9-15)21(29)27-23(26-20)34-12-14-4-6-16(7-5-14)28(31)32/h4-11,18H,3,12H2,1-2H3,(H2,25,26,27,29).
What are the key properties of ethyl 7-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4-oxo-5-pyridin-4-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
ethyl 7-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4-oxo-5-pyridin-4-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 479.52 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4-oxo-5-pyridin-4-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 86261358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).