(7R)-7-methyl-2-(4-oxo-4-thiophen-2-ylbutyl)sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C19H20N2O2S3 — CID 8784003

IUPAC(7R)-7-methyl-2-(4-oxo-4-thiophen-2-ylbutyl)sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESC[C@@H]1CCc2c(sc3nc(SCCCC(=O)c4cccs4)[nH]c(=O)c23)C1
InChIInChI=1S/C19H20N2O2S3/c1-11-6-7-12-15(10-11)26-18-16(12)17(23)20-19(21-18)25-9-2-4-13(22)14-5-3-8-24-14/h3,5,8,11H,2,4,6-7,9-10H2,1H3,(H,20,21,23)/t11-/m1/s1
InChIKeyBMGSDANOONVOQK-LLVKDONJSA-N
MW404.58 g/mol
LogP4.93
Rot. Bonds6

About (7R)-7-methyl-2-(4-oxo-4-thiophen-2-ylbutyl)sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

(7R)-7-methyl-2-(4-oxo-4-thiophen-2-ylbutyl)sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 8784003) has the molecular formula C19H20N2O2S3 and a molecular weight of 404.58 g/mol. Its IUPAC name is (7R)-7-methyl-2-(4-oxo-4-thiophen-2-ylbutyl)sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name(7R)-7-methyl-2-(4-oxo-4-thiophen-2-ylbutyl)sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID8784003
Molecular FormulaC19H20N2O2S3
Molecular Weight404.58 g/mol
Exact Mass404.07
IUPAC Name(7R)-7-methyl-2-(4-oxo-4-thiophen-2-ylbutyl)sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESC[C@@H]1CCc2c(sc3nc(SCCCC(=O)c4cccs4)[nH]c(=O)c23)C1
InChIInChI=1S/C19H20N2O2S3/c1-11-6-7-12-15(10-11)26-18-16(12)17(23)20-19(21-18)25-9-2-4-13(22)14-5-3-8-24-14/h3,5,8,11H,2,4,6-7,9-10H2,1H3,(H,20,21,23)/t11-/m1/s1
InChIKeyBMGSDANOONVOQK-LLVKDONJSA-N
XLogP4.93
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.58
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (7R)-7-methyl-2-(4-oxo-4-thiophen-2-ylbutyl)sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

7-methyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 6914753
7-methyl-2-(3-phenylpropylsulfanyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 23411334
7-methyl-2-[3-(4-methylphenoxy)propylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 44639685
(7R)-7-methyl-2-[4-(4-methylphenoxy)butylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7575547
(7S)-7-methyl-2-[4-(4-methylphenoxy)butylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7575548
2-[3-(4-ethylphenoxy)propylsulfanyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 23411569
methyl 4-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanylmethyl]benzoate
CID 8783821
N,N-dimethyl-2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 8783893
(7R)-2-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7391272
methyl 4-[[2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate
CID 40883609
N-(2-methoxyphenyl)-2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 1460197
(7S)-2-[(4-bromophenyl)methylsulfanyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 40861654

Frequently Asked Questions

What is the IUPAC name of (7R)-7-methyl-2-(4-oxo-4-thiophen-2-ylbutyl)sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of (7R)-7-methyl-2-(4-oxo-4-thiophen-2-ylbutyl)sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 8784003) is (7R)-7-methyl-2-(4-oxo-4-thiophen-2-ylbutyl)sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for (7R)-7-methyl-2-(4-oxo-4-thiophen-2-ylbutyl)sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for (7R)-7-methyl-2-(4-oxo-4-thiophen-2-ylbutyl)sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is C[C@@H]1CCc2c(sc3nc(SCCCC(=O)c4cccs4)[nH]c(=O)c23)C1.
What is the InChIKey of (7R)-7-methyl-2-(4-oxo-4-thiophen-2-ylbutyl)sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is BMGSDANOONVOQK-LLVKDONJSA-N. The full InChI is InChI=1S/C19H20N2O2S3/c1-11-6-7-12-15(10-11)26-18-16(12)17(23)20-19(21-18)25-9-2-4-13(22)14-5-3-8-24-14/h3,5,8,11H,2,4,6-7,9-10H2,1H3,(H,20,21,23)/t11-/m1/s1.
What are the key properties of (7R)-7-methyl-2-(4-oxo-4-thiophen-2-ylbutyl)sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
(7R)-7-methyl-2-(4-oxo-4-thiophen-2-ylbutyl)sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 404.58 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-methyl-2-(4-oxo-4-thiophen-2-ylbutyl)sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 8784003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).