ethyl 2-[[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

C20H20ClN3O4S2 — CID 2077842

IUPACethyl 2-[[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(CSCC(=O)NCc3ccc(Cl)cc3)[nH]c(=O)c2c1C
InChIInChI=1S/C20H20ClN3O4S2/c1-3-28-20(27)17-11(2)16-18(26)23-14(24-19(16)30-17)9-29-10-15(25)22-8-12-4-6-13(21)7-5-12/h4-7H,3,8-10H2,1-2H3,(H,22,25)(H,23,24,26)
InChIKeyQGRNUOFEPDYMLC-UHFFFAOYSA-N
MW465.98 g/mol
LogP3.67
Rot. Bonds8

About ethyl 2-[[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

ethyl 2-[[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 2077842) has the molecular formula C20H20ClN3O4S2 and a molecular weight of 465.98 g/mol. Its IUPAC name is ethyl 2-[[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID2077842
Molecular FormulaC20H20ClN3O4S2
Molecular Weight465.98 g/mol
Exact Mass465.06
IUPAC Nameethyl 2-[[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(CSCC(=O)NCc3ccc(Cl)cc3)[nH]c(=O)c2c1C
InChIInChI=1S/C20H20ClN3O4S2/c1-3-28-20(27)17-11(2)16-18(26)23-14(24-19(16)30-17)9-29-10-15(25)22-8-12-4-6-13(21)7-5-12/h4-7H,3,8-10H2,1-2H3,(H,22,25)(H,23,24,26)
InChIKeyQGRNUOFEPDYMLC-UHFFFAOYSA-N
XLogP3.67
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.98
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[(4-chlorophenoxy)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 14572217
ethyl 2-[(benzylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 46015470
methyl 2-[(4-chlorophenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 8602593
ethyl 2-[(2,4-dichlorophenoxy)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 9013539
ethyl 2-[(2-chlorophenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2103936
methyl 2-[[(4-chlorophenyl)methyl-methylamino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2657450
ethyl 5-methyl-4-oxo-2-(sulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2160992
2-phenoxyethyl 2-[(4-chlorophenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 28890372
ethyl 2-[(1R)-1-(4-chlorophenyl)sulfanylethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 7766337
ethyl 2-[(2,5-dimethylphenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 4268222
ethyl 2-[(1S)-1-(4-chlorophenyl)sulfanylethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 7766339
ethyl 5-methyl-2-[2-[(6-methyl-1H-benzimidazol-2-yl)methylsulfanyl]ethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 50905385

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-[[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 2077842) is ethyl 2-[[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-[[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(CSCC(=O)NCc3ccc(Cl)cc3)[nH]c(=O)c2c1C.
What is the InChIKey of ethyl 2-[[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is QGRNUOFEPDYMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O4S2/c1-3-28-20(27)17-11(2)16-18(26)23-14(24-19(16)30-17)9-29-10-15(25)22-8-12-4-6-13(21)7-5-12/h4-7H,3,8-10H2,1-2H3,(H,22,25)(H,23,24,26).
What are the key properties of ethyl 2-[[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 2-[[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 465.98 g/mol, XLogP of 3.67, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 2077842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).