ethyl 2-[[(5S)-5-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetate

C21H22N2O3S2 — CID 40637666

IUPACethyl 2-[[(5S)-5-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)[C@@H](C)CCC3
InChIInChI=1S/C21H22N2O3S2/c1-3-26-16(24)12-27-21-22-19-18(17-13(2)8-7-11-15(17)28-19)20(25)23(21)14-9-5-4-6-10-14/h4-6,9-10,13H,3,7-8,11-12H2,1-2H3/t13-/m0/s1
InChIKeyZRAPOAPLIFUBCB-ZDUSSCGKSA-N
MW414.55 g/mol
LogP4.54
Rot. Bonds5

About ethyl 2-[[(5S)-5-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetate

ethyl 2-[[(5S)-5-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetate (PubChem CID 40637666) has the molecular formula C21H22N2O3S2 and a molecular weight of 414.55 g/mol. Its IUPAC name is ethyl 2-[[(5S)-5-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[(5S)-5-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetate
PubChem CID40637666
Molecular FormulaC21H22N2O3S2
Molecular Weight414.55 g/mol
Exact Mass414.11
IUPAC Nameethyl 2-[[(5S)-5-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)[C@@H](C)CCC3
InChIInChI=1S/C21H22N2O3S2/c1-3-26-16(24)12-27-21-22-19-18(17-13(2)8-7-11-15(17)28-19)20(25)23(21)14-9-5-4-6-10-14/h4-6,9-10,13H,3,7-8,11-12H2,1-2H3/t13-/m0/s1
InChIKeyZRAPOAPLIFUBCB-ZDUSSCGKSA-N
XLogP4.54
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[(5S)-5-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetate with MolForge

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Related Compounds

2-benzylsulfanyl-5-methyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3793264
(5S)-5-methyl-3-(4-methylphenyl)-2-phenacylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 40923643
2-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3832540
ethyl 2-[(7-tert-butyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetate
CID 3132878
ethyl 2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetate
CID 1049903
ethyl 3-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanoate
CID 16637362
2-hexylsulfanyl-5-methyl-3-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3695028
methyl 2-[[(6S)-6-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetate
CID 1220488
propan-2-yl 2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetate
CID 8663133
propan-2-yl 2-[(7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetate
CID 6914757
tert-butyl 2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetate
CID 1039176
N,N-dimethyl-2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 1235012

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(5S)-5-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[(5S)-5-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetate (CID 40637666) is ethyl 2-[[(5S)-5-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[(5S)-5-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[(5S)-5-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetate is CCOC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)[C@@H](C)CCC3.
What is the InChIKey of ethyl 2-[[(5S)-5-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetate?
The InChIKey is ZRAPOAPLIFUBCB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H22N2O3S2/c1-3-26-16(24)12-27-21-22-19-18(17-13(2)8-7-11-15(17)28-19)20(25)23(21)14-9-5-4-6-10-14/h4-6,9-10,13H,3,7-8,11-12H2,1-2H3/t13-/m0/s1.
What are the key properties of ethyl 2-[[(5S)-5-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetate?
ethyl 2-[[(5S)-5-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetate has a molecular weight of 414.55 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(5S)-5-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetate is sourced from PubChem (CID 40637666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).