(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3-(4-fluorophenyl)sulfanylpropanoate

C20H19FN2O3S2 — CID 7536353

IUPAC(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3-(4-fluorophenyl)sulfanylpropanoate
SMILESO=C(CCSc1ccc(F)cc1)OCc1nc2sc3c(c2c(=O)[nH]1)CCCC3
InChIInChI=1S/C20H19FN2O3S2/c21-12-5-7-13(8-6-12)27-10-9-17(24)26-11-16-22-19(25)18-14-3-1-2-4-15(14)28-20(18)23-16/h5-8H,1-4,9-11H2,(H,22,23,25)
InChIKeyKMZOOBMSKYNLIP-UHFFFAOYSA-N
MW418.52 g/mol
LogP4.23
Rot. Bonds6

About (4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3-(4-fluorophenyl)sulfanylpropanoate

(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3-(4-fluorophenyl)sulfanylpropanoate (PubChem CID 7536353) has the molecular formula C20H19FN2O3S2 and a molecular weight of 418.52 g/mol. Its IUPAC name is (4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3-(4-fluorophenyl)sulfanylpropanoate.

Molecular Properties

Compound Name(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3-(4-fluorophenyl)sulfanylpropanoate
PubChem CID7536353
Molecular FormulaC20H19FN2O3S2
Molecular Weight418.52 g/mol
Exact Mass418.08
IUPAC Name(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3-(4-fluorophenyl)sulfanylpropanoate
SMILESO=C(CCSc1ccc(F)cc1)OCc1nc2sc3c(c2c(=O)[nH]1)CCCC3
InChIInChI=1S/C20H19FN2O3S2/c21-12-5-7-13(8-6-12)27-10-9-17(24)26-11-16-22-19(25)18-14-3-1-2-4-15(14)28-20(18)23-16/h5-8H,1-4,9-11H2,(H,22,23,25)
InChIKeyKMZOOBMSKYNLIP-UHFFFAOYSA-N
XLogP4.23
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3-phenoxypropanoate
CID 7535791
(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 2-(2-methoxyphenyl)acetate
CID 7537757
(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 4-iodobenzoate
CID 2410370
(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 4-methylbenzoate
CID 2409356
(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl 2-(2,3-dimethylphenoxy)acetate
CID 7506895
(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl 2-phenoxyacetate
CID 7506214
pyridin-2-ylmethyl 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate
CID 18287021
(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl quinoline-2-carboxylate
CID 7534618
(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl 2-(3,4-dimethoxyphenyl)acetate
CID 7506568
(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 4-acetamidobenzoate
CID 7534751
(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl (E)-3-(3-fluorophenyl)prop-2-enoate
CID 7506758
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate
CID 46814353

Frequently Asked Questions

What is the IUPAC name of (4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3-(4-fluorophenyl)sulfanylpropanoate?
The IUPAC name of (4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3-(4-fluorophenyl)sulfanylpropanoate (CID 7536353) is (4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3-(4-fluorophenyl)sulfanylpropanoate.
What is the SMILES notation for (4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3-(4-fluorophenyl)sulfanylpropanoate?
The canonical SMILES for (4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3-(4-fluorophenyl)sulfanylpropanoate is O=C(CCSc1ccc(F)cc1)OCc1nc2sc3c(c2c(=O)[nH]1)CCCC3.
What is the InChIKey of (4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3-(4-fluorophenyl)sulfanylpropanoate?
The InChIKey is KMZOOBMSKYNLIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O3S2/c21-12-5-7-13(8-6-12)27-10-9-17(24)26-11-16-22-19(25)18-14-3-1-2-4-15(14)28-20(18)23-16/h5-8H,1-4,9-11H2,(H,22,23,25).
What are the key properties of (4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3-(4-fluorophenyl)sulfanylpropanoate?
(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3-(4-fluorophenyl)sulfanylpropanoate has a molecular weight of 418.52 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3-(4-fluorophenyl)sulfanylpropanoate is sourced from PubChem (CID 7536353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).