ethyl 4-(4-chlorophenyl)-2-oxo-6-(thieno[3,2-d]pyrimidin-4-ylsulfanylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

C20H17ClN4O3S2 — CID 24578388

IUPACethyl 4-(4-chlorophenyl)-2-oxo-6-(thieno[3,2-d]pyrimidin-4-ylsulfanylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CSc2ncnc3ccsc23)NC(=O)NC1c1ccc(Cl)cc1
InChIInChI=1S/C20H17ClN4O3S2/c1-2-28-19(26)15-14(9-30-18-17-13(7-8-29-17)22-10-23-18)24-20(27)25-16(15)11-3-5-12(21)6-4-11/h3-8,10,16H,2,9H2,1H3,(H2,24,25,27)
InChIKeyRBPIUTYFNVAPAJ-UHFFFAOYSA-N
MW460.97 g/mol
LogP4.31
Rot. Bonds6

About ethyl 4-(4-chlorophenyl)-2-oxo-6-(thieno[3,2-d]pyrimidin-4-ylsulfanylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 4-(4-chlorophenyl)-2-oxo-6-(thieno[3,2-d]pyrimidin-4-ylsulfanylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 24578388) has the molecular formula C20H17ClN4O3S2 and a molecular weight of 460.97 g/mol. Its IUPAC name is ethyl 4-(4-chlorophenyl)-2-oxo-6-(thieno[3,2-d]pyrimidin-4-ylsulfanylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-chlorophenyl)-2-oxo-6-(thieno[3,2-d]pyrimidin-4-ylsulfanylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID24578388
Molecular FormulaC20H17ClN4O3S2
Molecular Weight460.97 g/mol
Exact Mass460.04
IUPAC Nameethyl 4-(4-chlorophenyl)-2-oxo-6-(thieno[3,2-d]pyrimidin-4-ylsulfanylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CSc2ncnc3ccsc23)NC(=O)NC1c1ccc(Cl)cc1
InChIInChI=1S/C20H17ClN4O3S2/c1-2-28-19(26)15-14(9-30-18-17-13(7-8-29-17)22-10-23-18)24-20(27)25-16(15)11-3-5-12(21)6-4-11/h3-8,10,16H,2,9H2,1H3,(H2,24,25,27)
InChIKeyRBPIUTYFNVAPAJ-UHFFFAOYSA-N
XLogP4.31
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.97
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-(4-chlorophenyl)-6-[(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46676093
ethyl 6-(aminomethyl)-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 71682288
ethyl 4-(4-chlorophenyl)-6-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 24577457
ethyl 4-(4-chlorophenyl)-6-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 24577783
ethyl 6-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 6491810
ethyl 4-(4-chlorophenyl)-6-(furan-2-ylmethylsulfanylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 112780908
ethyl 4-(4-chlorophenyl)-6-[(4-methylpiperazin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2973255
ethyl (4R)-4-(4-chlorophenyl)-2-oxo-6-[(4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 38862034
ethyl 6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4833094
ethyl (4S)-6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 26918178
methyl (4R)-4-(4-chlorophenyl)-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7457592
methyl 4-(4-chlorophenyl)-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 6491816

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-chlorophenyl)-2-oxo-6-(thieno[3,2-d]pyrimidin-4-ylsulfanylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(4-chlorophenyl)-2-oxo-6-(thieno[3,2-d]pyrimidin-4-ylsulfanylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 24578388) is ethyl 4-(4-chlorophenyl)-2-oxo-6-(thieno[3,2-d]pyrimidin-4-ylsulfanylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(4-chlorophenyl)-2-oxo-6-(thieno[3,2-d]pyrimidin-4-ylsulfanylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(4-chlorophenyl)-2-oxo-6-(thieno[3,2-d]pyrimidin-4-ylsulfanylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CSc2ncnc3ccsc23)NC(=O)NC1c1ccc(Cl)cc1.
What is the InChIKey of ethyl 4-(4-chlorophenyl)-2-oxo-6-(thieno[3,2-d]pyrimidin-4-ylsulfanylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is RBPIUTYFNVAPAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O3S2/c1-2-28-19(26)15-14(9-30-18-17-13(7-8-29-17)22-10-23-18)24-20(27)25-16(15)11-3-5-12(21)6-4-11/h3-8,10,16H,2,9H2,1H3,(H2,24,25,27).
What are the key properties of ethyl 4-(4-chlorophenyl)-2-oxo-6-(thieno[3,2-d]pyrimidin-4-ylsulfanylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-(4-chlorophenyl)-2-oxo-6-(thieno[3,2-d]pyrimidin-4-ylsulfanylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 460.97 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-chlorophenyl)-2-oxo-6-(thieno[3,2-d]pyrimidin-4-ylsulfanylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 24578388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).