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

C16H16ClN3O2S — CID 178120921

IUPACmethyl 2-[4-[(2-chloro-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetate
SMILESCOC(=O)Cc1ccc(Nc2nc(Cl)nc3c2SCCC3)cc1
InChIInChI=1S/C16H16ClN3O2S/c1-22-13(21)9-10-4-6-11(7-5-10)18-15-14-12(3-2-8-23-14)19-16(17)20-15/h4-7H,2-3,8-9H2,1H3,(H,18,19,20)
InChIKeyGMXDWSLUBBBEHV-UHFFFAOYSA-N
MW349.84 g/mol
LogP3.63
Rot. Bonds4

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

methyl 2-[4-[(2-chloro-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetate (PubChem CID 178120921) has the molecular formula C16H16ClN3O2S and a molecular weight of 349.84 g/mol. Its IUPAC name is methyl 2-[4-[(2-chloro-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(2-chloro-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetate
PubChem CID178120921
Molecular FormulaC16H16ClN3O2S
Molecular Weight349.84 g/mol
Exact Mass349.07
IUPAC Namemethyl 2-[4-[(2-chloro-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetate
SMILESCOC(=O)Cc1ccc(Nc2nc(Cl)nc3c2SCCC3)cc1
InChIInChI=1S/C16H16ClN3O2S/c1-22-13(21)9-10-4-6-11(7-5-10)18-15-14-12(3-2-8-23-14)19-16(17)20-15/h4-7H,2-3,8-9H2,1H3,(H,18,19,20)
InChIKeyGMXDWSLUBBBEHV-UHFFFAOYSA-N
XLogP3.63
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.84
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[4-[(2-chloro-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]ethanol
CID 178120913
methyl 2-[4-[(2-chloro-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]phenoxy]acetate
CID 176955908
methyl 2-[4-[(2-chloro-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetate
CID 178121018
methyl 2-[4-[(2-chloro-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]pyrazol-1-yl]acetate
CID 176913261
2-chloro-N-(4-fluoro-3-methylphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
CID 114268265
methyl 2-[4-(4-methoxyanilino)phenyl]acetate
CID 82535736
2-[1-[(2-chloro-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]cyclopropyl]propan-2-ol
CID 88893005
methyl 2-[4-[[4-chloro-6-(5-chlorothiophen-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]acetate
CID 74221164
2-(3-chlorophenyl)-N-[4-(tetrazolidin-5-ylmethyl)phenyl]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-amine
CID 165414768
2-[4-[(2-chloro-6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]phenyl]acetic acid
CID 82066014
2-chloro-N-(2,4-dichlorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
CID 114268170
dicesium;ethyl 4-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]benzoate;carbonate
CID 162143477

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(2-chloro-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetate?
The IUPAC name of methyl 2-[4-[(2-chloro-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetate (CID 178120921) is methyl 2-[4-[(2-chloro-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-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[(2-chloro-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetate is COC(=O)Cc1ccc(Nc2nc(Cl)nc3c2SCCC3)cc1.
What is the InChIKey of methyl 2-[4-[(2-chloro-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetate?
The InChIKey is GMXDWSLUBBBEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O2S/c1-22-13(21)9-10-4-6-11(7-5-10)18-15-14-12(3-2-8-23-14)19-16(17)20-15/h4-7H,2-3,8-9H2,1H3,(H,18,19,20).
What are the key properties of methyl 2-[4-[(2-chloro-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetate?
methyl 2-[4-[(2-chloro-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetate has a molecular weight of 349.84 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(2-chloro-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetate is sourced from PubChem (CID 178120921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).