(7R)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C20H20N2O2S — CID 8586273

IUPAC(7R)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(/C=C/c2nc3sc4c(c3c(=O)[nH]2)CC[C@@H](C)C4)cc1
InChIInChI=1S/C20H20N2O2S/c1-12-3-9-15-16(11-12)25-20-18(15)19(23)21-17(22-20)10-6-13-4-7-14(24-2)8-5-13/h4-8,10,12H,3,9,11H2,1-2H3,(H,21,22,23)/b10-6+/t12-/m1/s1
InChIKeyIEPZUAYHMFIADP-GCZGVDRJSA-N
MW352.46 g/mol
LogP4.29
Rot. Bonds3

About (7R)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

(7R)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 8586273) has the molecular formula C20H20N2O2S and a molecular weight of 352.46 g/mol. Its IUPAC name is (7R)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name(7R)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID8586273
Molecular FormulaC20H20N2O2S
Molecular Weight352.46 g/mol
Exact Mass352.12
IUPAC Name(7R)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(/C=C/c2nc3sc4c(c3c(=O)[nH]2)CC[C@@H](C)C4)cc1
InChIInChI=1S/C20H20N2O2S/c1-12-3-9-15-16(11-12)25-20-18(15)19(23)21-17(22-20)10-6-13-4-7-14(24-2)8-5-13/h4-8,10,12H,3,9,11H2,1-2H3,(H,21,22,23)/b10-6+/t12-/m1/s1
InChIKeyIEPZUAYHMFIADP-GCZGVDRJSA-N
XLogP4.29
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (7R)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

(7R)-2-[(E)-2-(3-methoxyphenyl)ethenyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8586277
(7S)-7-methyl-2-[(E)-2-(5-methylthiophen-2-yl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8586300
(E)-3-(4-methoxyphenyl)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]prop-2-enenitrile
CID 7809373
5-[(E)-2-(4-propoxyphenyl)ethenyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 16555289
2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4683509
2-[2-(4-fluorophenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4313142
N-(4-methoxyphenyl)-2-[(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 3153411
(Z)-3-(3,4-dimethoxyphenyl)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]prop-2-enenitrile
CID 92967173
(7R)-2-[(3-methoxyphenyl)methylsulfanylmethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8928922
2-(1-aminoethyl)-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 82025659
N-[(4-methoxyphenyl)methyl]-2-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 1460206
(7R)-7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7391303

Frequently Asked Questions

What is the IUPAC name of (7R)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of (7R)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 8586273) is (7R)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for (7R)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for (7R)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is COc1ccc(/C=C/c2nc3sc4c(c3c(=O)[nH]2)CC[C@@H](C)C4)cc1.
What is the InChIKey of (7R)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is IEPZUAYHMFIADP-GCZGVDRJSA-N. The full InChI is InChI=1S/C20H20N2O2S/c1-12-3-9-15-16(11-12)25-20-18(15)19(23)21-17(22-20)10-6-13-4-7-14(24-2)8-5-13/h4-8,10,12H,3,9,11H2,1-2H3,(H,21,22,23)/b10-6+/t12-/m1/s1.
What are the key properties of (7R)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
(7R)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 352.46 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 8586273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).