(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

C18H18N2OS2 — CID 8586300

IUPAC(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
SMILESCc1ccc(/C=C/c2nc3sc4c(c3c(=O)[nH]2)CC[C@H](C)C4)s1
InChIInChI=1S/C18H18N2OS2/c1-10-3-7-13-14(9-10)23-18-16(13)17(21)19-15(20-18)8-6-12-5-4-11(2)22-12/h4-6,8,10H,3,7,9H2,1-2H3,(H,19,20,21)/b8-6+/t10-/m0/s1
InChIKeyBXQMKDZPSYSCAP-PCGIRMHASA-N
MW342.49 g/mol
LogP4.65
Rot. Bonds2

About (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

(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 (PubChem CID 8586300) has the molecular formula C18H18N2OS2 and a molecular weight of 342.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID8586300
Molecular FormulaC18H18N2OS2
Molecular Weight342.49 g/mol
Exact Mass342.09
IUPAC Name(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
SMILESCc1ccc(/C=C/c2nc3sc4c(c3c(=O)[nH]2)CC[C@H](C)C4)s1
InChIInChI=1S/C18H18N2OS2/c1-10-3-7-13-14(9-10)23-18-16(13)17(21)19-15(20-18)8-6-12-5-4-11(2)22-12/h4-6,8,10H,3,7,9H2,1-2H3,(H,19,20,21)/b8-6+/t10-/m0/s1
InChIKeyBXQMKDZPSYSCAP-PCGIRMHASA-N
XLogP4.65
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.49
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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
(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
(7R)-7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7391303
7-methyl-2-(sulfanylmethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 24688636
(7S)-2-(chloromethyl)-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2392383
2-[(benzylamino)methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 46151000
2-(1-aminoethyl)-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 82025659
ethyl 7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate
CID 3150775
(7S)-7-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2470414
2-(4-ethylphenyl)-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 53268709
2-(hydrazinylmethyl)-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 171364479
(7R)-7-methyl-2-[(1S)-1-[4-(2-methylphenyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8586144

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(/C=C/c2nc3sc4c(c3c(=O)[nH]2)CC[C@H](C)C4)s1.
What is the InChIKey of (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?
The InChIKey is BXQMKDZPSYSCAP-PCGIRMHASA-N. The full InChI is InChI=1S/C18H18N2OS2/c1-10-3-7-13-14(9-10)23-18-16(13)17(21)19-15(20-18)8-6-12-5-4-11(2)22-12/h4-6,8,10H,3,7,9H2,1-2H3,(H,19,20,21)/b8-6+/t10-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 342.49 g/mol, XLogP of 4.65, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 8586300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).