(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 5-methylfuran-2-carboxylate

C18H19N3O3S — CID 17405879

IUPAC(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 5-methylfuran-2-carboxylate
SMILESCc1ccc(C(=O)OCc2nc(N)c3c4c(sc3n2)CC(C)CC4)o1
InChIInChI=1S/C18H19N3O3S/c1-9-3-5-11-13(7-9)25-17-15(11)16(19)20-14(21-17)8-23-18(22)12-6-4-10(2)24-12/h4,6,9H,3,5,7-8H2,1-2H3,(H2,19,20,21)
InChIKeyNWKPVCOVFGGMFV-UHFFFAOYSA-N
MW357.44 g/mol
LogP3.66
Rot. Bonds3

About (4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 5-methylfuran-2-carboxylate

(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 5-methylfuran-2-carboxylate (PubChem CID 17405879) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is (4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 5-methylfuran-2-carboxylate.

Molecular Properties

Compound Name(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 5-methylfuran-2-carboxylate
PubChem CID17405879
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC Name(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 5-methylfuran-2-carboxylate
SMILESCc1ccc(C(=O)OCc2nc(N)c3c4c(sc3n2)CC(C)CC4)o1
InChIInChI=1S/C18H19N3O3S/c1-9-3-5-11-13(7-9)25-17-15(11)16(19)20-14(21-17)8-23-18(22)12-6-4-10(2)24-12/h4,6,9H,3,5,7-8H2,1-2H3,(H2,19,20,21)
InChIKeyNWKPVCOVFGGMFV-UHFFFAOYSA-N
XLogP3.66
TPSA91.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 4-carbamoylbenzoate
CID 27922917
4-[[2-(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl-methylamino]methyl]-N-methylbenzamide
CID 78829479
(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3,5-dimethoxy-4-methylbenzoate
CID 35433087
2-[4-[2-[(7S)-4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl]piperazin-1-yl]-N-(4-methylphenyl)acetamide
CID 30734373
(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl 3-hydroxybenzoate
CID 25315948
[1-[2-(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 78828101
(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 2-methyl-6-nitrobenzoate
CID 33356242
1-[2-(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]-N,N-dimethylpiperidine-4-carboxamide
CID 78829429
ethyl 7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate
CID 3150775
[(2S)-1-[[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-1-oxopropan-2-yl] 5-methylfuran-2-carboxylate
CID 2506025
(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl 2-(4-ethoxyphenoxy)acetate
CID 42577053
(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3-(4-methoxyphenoxy)propanoate
CID 24530635

Frequently Asked Questions

What is the IUPAC name of (4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 5-methylfuran-2-carboxylate?
The IUPAC name of (4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 5-methylfuran-2-carboxylate (CID 17405879) is (4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 5-methylfuran-2-carboxylate.
What is the SMILES notation for (4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 5-methylfuran-2-carboxylate?
The canonical SMILES for (4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 5-methylfuran-2-carboxylate is Cc1ccc(C(=O)OCc2nc(N)c3c4c(sc3n2)CC(C)CC4)o1.
What is the InChIKey of (4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 5-methylfuran-2-carboxylate?
The InChIKey is NWKPVCOVFGGMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S/c1-9-3-5-11-13(7-9)25-17-15(11)16(19)20-14(21-17)8-23-18(22)12-6-4-10(2)24-12/h4,6,9H,3,5,7-8H2,1-2H3,(H2,19,20,21).
What are the key properties of (4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 5-methylfuran-2-carboxylate?
(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 5-methylfuran-2-carboxylate has a molecular weight of 357.44 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 5-methylfuran-2-carboxylate is sourced from PubChem (CID 17405879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).