methyl 2-[4-[(2-chloro-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetate

C16H16ClN3O4S — CID 178121018

IUPACmethyl 2-[4-[(2-chloro-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetate
SMILESCOC(=O)Cc1ccc(Nc2nc(Cl)nc3c2S(=O)(=O)CCC3)cc1
InChIInChI=1S/C16H16ClN3O4S/c1-24-13(21)9-10-4-6-11(7-5-10)18-15-14-12(19-16(17)20-15)3-2-8-25(14,22)23/h4-7H,2-3,8-9H2,1H3,(H,18,19,20)
InChIKeyGRFAVTVMVFEAGI-UHFFFAOYSA-N
MW381.84 g/mol
LogP2.31
Rot. Bonds4

About methyl 2-[4-[(2-chloro-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetate

methyl 2-[4-[(2-chloro-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetate (PubChem CID 178121018) has the molecular formula C16H16ClN3O4S and a molecular weight of 381.84 g/mol. Its IUPAC name is methyl 2-[4-[(2-chloro-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(2-chloro-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetate
PubChem CID178121018
Molecular FormulaC16H16ClN3O4S
Molecular Weight381.84 g/mol
Exact Mass381.06
IUPAC Namemethyl 2-[4-[(2-chloro-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetate
SMILESCOC(=O)Cc1ccc(Nc2nc(Cl)nc3c2S(=O)(=O)CCC3)cc1
InChIInChI=1S/C16H16ClN3O4S/c1-24-13(21)9-10-4-6-11(7-5-10)18-15-14-12(19-16(17)20-15)3-2-8-25(14,22)23/h4-7H,2-3,8-9H2,1H3,(H,18,19,20)
InChIKeyGRFAVTVMVFEAGI-UHFFFAOYSA-N
XLogP2.31
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.84
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[4-[(2-chloro-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetate with MolForge

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Related Compounds

methyl 2-[4-[(2-chloro-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetate
CID 178120921
ethyl 2-[4-[(5,5-dioxo-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetate
CID 71625094
2-[4-[[2-(3-chlorophenyl)-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]-N-propylacetamide
CID 90338684
2-[4-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]-N-methylacetamide
CID 178121001
2-[4-[(2-cyclopentyl-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]ethanol
CID 90111655
2-[4-[[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]-N-methylacetamide
CID 178120968
methyl 2-[4-[[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]-3-fluorophenyl]acetate
CID 178120928
2-[4-[[2-[4-(4-fluorophenyl)piperidin-1-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]acetic acid
CID 178121004
2-[4-[[2-[4-(3-fluorophenyl)piperidin-1-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]acetic acid
CID 178120919
methyl 2-[4-(4-methoxyanilino)phenyl]acetate
CID 82535736
methyl 2-[4-[(2-chloro-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]phenoxy]acetate
CID 176955908
methyl 2-[4-[[4-chloro-6-(5-chlorothiophen-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]acetate
CID 74221164

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(2-chloro-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetate?
The IUPAC name of methyl 2-[4-[(2-chloro-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetate (CID 178121018) is methyl 2-[4-[(2-chloro-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[(2-chloro-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[(2-chloro-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetate is COC(=O)Cc1ccc(Nc2nc(Cl)nc3c2S(=O)(=O)CCC3)cc1.
What is the InChIKey of methyl 2-[4-[(2-chloro-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetate?
The InChIKey is GRFAVTVMVFEAGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O4S/c1-24-13(21)9-10-4-6-11(7-5-10)18-15-14-12(19-16(17)20-15)3-2-8-25(14,22)23/h4-7H,2-3,8-9H2,1H3,(H,18,19,20).
What are the key properties of methyl 2-[4-[(2-chloro-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetate?
methyl 2-[4-[(2-chloro-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetate has a molecular weight of 381.84 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(2-chloro-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetate is sourced from PubChem (CID 178121018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).