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

C19H18N4O2S — CID 24530247

IUPAC4-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methoxy]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1OCc1nc(N)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C19H18N4O2S/c1-24-14-8-11(9-20)6-7-13(14)25-10-16-22-18(21)17-12-4-2-3-5-15(12)26-19(17)23-16/h6-8H,2-5,10H2,1H3,(H2,21,22,23)
InChIKeySCYQBXQMBDKHHD-UHFFFAOYSA-N
MW366.45 g/mol
LogP3.61
Rot. Bonds4

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

4-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methoxy]-3-methoxybenzonitrile (PubChem CID 24530247) has the molecular formula C19H18N4O2S and a molecular weight of 366.45 g/mol. Its IUPAC name is 4-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methoxy]-3-methoxybenzonitrile.

Molecular Properties

Compound Name4-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methoxy]-3-methoxybenzonitrile
PubChem CID24530247
Molecular FormulaC19H18N4O2S
Molecular Weight366.45 g/mol
Exact Mass366.12
IUPAC Name4-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methoxy]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1OCc1nc(N)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C19H18N4O2S/c1-24-14-8-11(9-20)6-7-13(14)25-10-16-22-18(21)17-12-4-2-3-5-15(12)26-19(17)23-16/h6-8H,2-5,10H2,1H3,(H2,21,22,23)
InChIKeySCYQBXQMBDKHHD-UHFFFAOYSA-N
XLogP3.61
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methoxy]-3-methoxybenzonitrile with MolForge

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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 3,5-dimethoxy-4-methylbenzoate
CID 35433087
(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3-(4-methoxyphenoxy)propanoate
CID 24530635
(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
5-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine
CID 46658713
5-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine
CID 24558244
4-[(4-hydrazinyl-6-methylpyrimidin-2-yl)methoxy]-3-methoxybenzonitrile
CID 80664805
(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 4-carbamoylbenzoate
CID 27922917
4-[(4-cyanophenyl)methoxy]-3-methoxybenzonitrile
CID 4808207
4-[[3-chloro-6-(methylamino)-2-pyridinyl]methoxy]-3-methoxybenzonitrile
CID 62884936
(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-[(6-amino-2-pyridinyl)methoxy]-3-methoxybenzonitrile
CID 79239685

Frequently Asked Questions

What is the IUPAC name of 4-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methoxy]-3-methoxybenzonitrile?
The IUPAC name of 4-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methoxy]-3-methoxybenzonitrile (CID 24530247) is 4-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methoxy]-3-methoxybenzonitrile.
What is the SMILES notation for 4-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methoxy]-3-methoxybenzonitrile?
The canonical SMILES for 4-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methoxy]-3-methoxybenzonitrile is COc1cc(C#N)ccc1OCc1nc(N)c2c3c(sc2n1)CCCC3.
What is the InChIKey of 4-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methoxy]-3-methoxybenzonitrile?
The InChIKey is SCYQBXQMBDKHHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2S/c1-24-14-8-11(9-20)6-7-13(14)25-10-16-22-18(21)17-12-4-2-3-5-15(12)26-19(17)23-16/h6-8H,2-5,10H2,1H3,(H2,21,22,23).
What are the key properties of 4-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methoxy]-3-methoxybenzonitrile?
4-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methoxy]-3-methoxybenzonitrile has a molecular weight of 366.45 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methoxy]-3-methoxybenzonitrile is sourced from PubChem (CID 24530247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).