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

C21H18N4O5S2 — CID 135755878

IUPACmethyl 7-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4-oxo-5-thiophen-2-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)Nc2nc(SCc3ccc([N+](=O)[O-])cc3)[nH]c(=O)c2C1c1cccs1
InChIInChI=1S/C21H18N4O5S2/c1-11-15(20(27)30-2)16(14-4-3-9-31-14)17-18(22-11)23-21(24-19(17)26)32-10-12-5-7-13(8-6-12)25(28)29/h3-9,16H,10H2,1-2H3,(H2,22,23,24,26)
InChIKeyLTFCUOISNNVACS-UHFFFAOYSA-N
MW470.53 g/mol
LogP4.04
Rot. Bonds6

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

methyl 7-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4-oxo-5-thiophen-2-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 135755878) has the molecular formula C21H18N4O5S2 and a molecular weight of 470.53 g/mol. Its IUPAC name is methyl 7-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4-oxo-5-thiophen-2-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 7-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4-oxo-5-thiophen-2-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
PubChem CID135755878
Molecular FormulaC21H18N4O5S2
Molecular Weight470.53 g/mol
Exact Mass470.07
IUPAC Namemethyl 7-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4-oxo-5-thiophen-2-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)Nc2nc(SCc3ccc([N+](=O)[O-])cc3)[nH]c(=O)c2C1c1cccs1
InChIInChI=1S/C21H18N4O5S2/c1-11-15(20(27)30-2)16(14-4-3-9-31-14)17-18(22-11)23-21(24-19(17)26)32-10-12-5-7-13(8-6-12)25(28)29/h3-9,16H,10H2,1-2H3,(H2,22,23,24,26)
InChIKeyLTFCUOISNNVACS-UHFFFAOYSA-N
XLogP4.04
TPSA127.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 54.04
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'}

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Related Compounds

methyl 7-methyl-5-(4-nitrophenyl)-2-[(4-nitrophenyl)methylsulfanyl]-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135473718
methyl 2-ethylsulfanyl-7-methyl-4-oxo-5-thiophen-2-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135517189
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
ethyl 7-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4-oxo-5-pyridin-2-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135723358
ethyl (5S)-7-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4-oxo-5-pyridin-3-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 136767123
propan-2-yl 7-methyl-2-(2-methylpropylsulfanyl)-4-oxo-5-thiophen-2-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135657984
ethyl 2-[(2-chlorophenyl)methylsulfanyl]-7-methyl-4-oxo-5-thiophen-2-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135755828
ethyl 7-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4-oxo-5-(4-phenylmethoxyphenyl)-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135519622
methyl (5R)-2-benzylsulfanyl-5-(4-methoxyphenyl)-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 136718201
propan-2-yl (5R)-7-methyl-4-oxo-2-prop-2-enylsulfanyl-5-thiophen-2-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135935447
methyl 2-benzylsulfanyl-7-methyl-4-oxo-5-(4-propan-2-ylphenyl)-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135408908
prop-2-enyl (5R)-2-butylsulfanyl-7-methyl-4-oxo-5-thiophen-2-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135815919

Frequently Asked Questions

What is the IUPAC name of methyl 7-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4-oxo-5-thiophen-2-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 7-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4-oxo-5-thiophen-2-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (CID 135755878) is methyl 7-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4-oxo-5-thiophen-2-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 7-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4-oxo-5-thiophen-2-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 7-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4-oxo-5-thiophen-2-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is COC(=O)C1=C(C)Nc2nc(SCc3ccc([N+](=O)[O-])cc3)[nH]c(=O)c2C1c1cccs1.
What is the InChIKey of methyl 7-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4-oxo-5-thiophen-2-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is LTFCUOISNNVACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O5S2/c1-11-15(20(27)30-2)16(14-4-3-9-31-14)17-18(22-11)23-21(24-19(17)26)32-10-12-5-7-13(8-6-12)25(28)29/h3-9,16H,10H2,1-2H3,(H2,22,23,24,26).
What are the key properties of methyl 7-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4-oxo-5-thiophen-2-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
methyl 7-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4-oxo-5-thiophen-2-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 470.53 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4-oxo-5-thiophen-2-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 135755878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).