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

C21H23N3O4S — CID 35433087

IUPAC(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3,5-dimethoxy-4-methylbenzoate
SMILESCOc1cc(C(=O)OCc2nc(N)c3c4c(sc3n2)CCCC4)cc(OC)c1C
InChIInChI=1S/C21H23N3O4S/c1-11-14(26-2)8-12(9-15(11)27-3)21(25)28-10-17-23-19(22)18-13-6-4-5-7-16(13)29-20(18)24-17/h8-9H,4-7,10H2,1-3H3,(H2,22,23,24)
InChIKeyIFFDNSJKLKWHJK-UHFFFAOYSA-N
MW413.50 g/mol
LogP3.83
Rot. Bonds5

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

(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3,5-dimethoxy-4-methylbenzoate (PubChem CID 35433087) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is (4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3,5-dimethoxy-4-methylbenzoate.

Molecular Properties

Compound Name(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3,5-dimethoxy-4-methylbenzoate
PubChem CID35433087
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3,5-dimethoxy-4-methylbenzoate
SMILESCOc1cc(C(=O)OCc2nc(N)c3c4c(sc3n2)CCCC4)cc(OC)c1C
InChIInChI=1S/C21H23N3O4S/c1-11-14(26-2)8-12(9-15(11)27-3)21(25)28-10-17-23-19(22)18-13-6-4-5-7-16(13)29-20(18)24-17/h8-9H,4-7,10H2,1-3H3,(H2,22,23,24)
InChIKeyIFFDNSJKLKWHJK-UHFFFAOYSA-N
XLogP3.83
TPSA96.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 2-(2-methoxy-4-methylphenoxy)acetate
CID 18208204
(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 4-carbamoylbenzoate
CID 27922917
(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 2-methoxy-5-nitrobenzoate
CID 27925429
(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
(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3-(4-methoxyphenoxy)propanoate
CID 24530635
4-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methoxy]-3-methoxybenzonitrile
CID 24530247
(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 2-methyl-6-nitrobenzoate
CID 33356242
(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl 3-(ethylsulfamoyl)benzoate
CID 30137212
(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
ethyl 4-amino-2-[(3,5-dimethoxy-4-methylbenzoyl)oxymethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate
CID 30036376
(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 46658019
(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 24557489

Frequently Asked Questions

What is the IUPAC name of (4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3,5-dimethoxy-4-methylbenzoate?
The IUPAC name of (4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3,5-dimethoxy-4-methylbenzoate (CID 35433087) is (4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3,5-dimethoxy-4-methylbenzoate.
What is the SMILES notation for (4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3,5-dimethoxy-4-methylbenzoate?
The canonical SMILES for (4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3,5-dimethoxy-4-methylbenzoate is COc1cc(C(=O)OCc2nc(N)c3c4c(sc3n2)CCCC4)cc(OC)c1C.
What is the InChIKey of (4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3,5-dimethoxy-4-methylbenzoate?
The InChIKey is IFFDNSJKLKWHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-11-14(26-2)8-12(9-15(11)27-3)21(25)28-10-17-23-19(22)18-13-6-4-5-7-16(13)29-20(18)24-17/h8-9H,4-7,10H2,1-3H3,(H2,22,23,24).
What are the key properties of (4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3,5-dimethoxy-4-methylbenzoate?
(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3,5-dimethoxy-4-methylbenzoate has a molecular weight of 413.50 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3,5-dimethoxy-4-methylbenzoate is sourced from PubChem (CID 35433087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).