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

C18H17Cl2N3O3S — CID 135923402

IUPACethyl (5S)-5-(3,4-dichlorophenyl)-7-methyl-2-methylsulfanyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2nc(SC)[nH]c(=O)c2[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H17Cl2N3O3S/c1-4-26-17(25)12-8(2)21-15-14(16(24)23-18(22-15)27-3)13(12)9-5-6-10(19)11(20)7-9/h5-7,13H,4H2,1-3H3,(H2,21,22,23,24)/t13-/m1/s1
InChIKeyBUGLEFONODGNNB-CYBMUJFWSA-N
MW426.33 g/mol
LogP4.19
Rot. Bonds4

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

ethyl (5S)-5-(3,4-dichlorophenyl)-7-methyl-2-methylsulfanyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 135923402) has the molecular formula C18H17Cl2N3O3S and a molecular weight of 426.33 g/mol. Its IUPAC name is ethyl (5S)-5-(3,4-dichlorophenyl)-7-methyl-2-methylsulfanyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (5S)-5-(3,4-dichlorophenyl)-7-methyl-2-methylsulfanyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
PubChem CID135923402
Molecular FormulaC18H17Cl2N3O3S
Molecular Weight426.33 g/mol
Exact Mass425.04
IUPAC Nameethyl (5S)-5-(3,4-dichlorophenyl)-7-methyl-2-methylsulfanyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2nc(SC)[nH]c(=O)c2[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H17Cl2N3O3S/c1-4-26-17(25)12-8(2)21-15-14(16(24)23-18(22-15)27-3)13(12)9-5-6-10(19)11(20)7-9/h5-7,13H,4H2,1-3H3,(H2,21,22,23,24)/t13-/m1/s1
InChIKeyBUGLEFONODGNNB-CYBMUJFWSA-N
XLogP4.19
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.33
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-5-(3,4-dichlorophenyl)-7-methyl-2-methylsulfanyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (5S)-5-(3,4-dichlorophenyl)-7-methyl-2-methylsulfanyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (CID 135923402) is ethyl (5S)-5-(3,4-dichlorophenyl)-7-methyl-2-methylsulfanyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (5S)-5-(3,4-dichlorophenyl)-7-methyl-2-methylsulfanyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (5S)-5-(3,4-dichlorophenyl)-7-methyl-2-methylsulfanyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)Nc2nc(SC)[nH]c(=O)c2[C@@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of ethyl (5S)-5-(3,4-dichlorophenyl)-7-methyl-2-methylsulfanyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is BUGLEFONODGNNB-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H17Cl2N3O3S/c1-4-26-17(25)12-8(2)21-15-14(16(24)23-18(22-15)27-3)13(12)9-5-6-10(19)11(20)7-9/h5-7,13H,4H2,1-3H3,(H2,21,22,23,24)/t13-/m1/s1.
What are the key properties of ethyl (5S)-5-(3,4-dichlorophenyl)-7-methyl-2-methylsulfanyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
ethyl (5S)-5-(3,4-dichlorophenyl)-7-methyl-2-methylsulfanyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 426.33 g/mol, XLogP of 4.19, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S)-5-(3,4-dichlorophenyl)-7-methyl-2-methylsulfanyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 135923402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).