(7R)-7-methyl-2-(2-phenoxyethylsulfanyl)-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C22H24N2O2S2 — CID 7170567

IUPAC(7R)-7-methyl-2-(2-phenoxyethylsulfanyl)-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(SCCOc2ccccc2)nc2sc3c(c2c1=O)CC[C@@H](C)C3
InChIInChI=1S/C22H24N2O2S2/c1-3-11-24-21(25)19-17-10-9-15(2)14-18(17)28-20(19)23-22(24)27-13-12-26-16-7-5-4-6-8-16/h3-8,15H,1,9-14H2,2H3/t15-/m1/s1
InChIKeyDEBQCHQWHYWJNU-OAHLLOKOSA-N
MW412.58 g/mol
LogP4.94
Rot. Bonds7

About (7R)-7-methyl-2-(2-phenoxyethylsulfanyl)-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

(7R)-7-methyl-2-(2-phenoxyethylsulfanyl)-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 7170567) has the molecular formula C22H24N2O2S2 and a molecular weight of 412.58 g/mol. Its IUPAC name is (7R)-7-methyl-2-(2-phenoxyethylsulfanyl)-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name(7R)-7-methyl-2-(2-phenoxyethylsulfanyl)-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID7170567
Molecular FormulaC22H24N2O2S2
Molecular Weight412.58 g/mol
Exact Mass412.13
IUPAC Name(7R)-7-methyl-2-(2-phenoxyethylsulfanyl)-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(SCCOc2ccccc2)nc2sc3c(c2c1=O)CC[C@@H](C)C3
InChIInChI=1S/C22H24N2O2S2/c1-3-11-24-21(25)19-17-10-9-15(2)14-18(17)28-20(19)23-22(24)27-13-12-26-16-7-5-4-6-8-16/h3-8,15H,1,9-14H2,2H3/t15-/m1/s1
InChIKeyDEBQCHQWHYWJNU-OAHLLOKOSA-N
XLogP4.94
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.58
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (7R)-7-methyl-2-(2-phenoxyethylsulfanyl)-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

2-[2-(benzenesulfonyl)ethylsulfanyl]-7-methyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 74761767
(7R)-7-methyl-2-phenacylsulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1241159
7-methyl-2-(4-phenoxybutylsulfanyl)-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 6914874
2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3367513
N-benzyl-2-[(7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 3904593
(7S)-7-methyl-2-(2-oxopropylsulfanyl)-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7168092
2-[[(7R)-7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 982677
7-methyl-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 42891038
(7R)-7-methyl-2-[(3-methylphenyl)methylsulfanyl]-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7170597
2-[(7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetonitrile
CID 5137852
2-[(7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 3591123
(7S)-2-[(4S)-4-hydroxypentyl]sulfanyl-7-methyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 99796666

Frequently Asked Questions

What is the IUPAC name of (7R)-7-methyl-2-(2-phenoxyethylsulfanyl)-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of (7R)-7-methyl-2-(2-phenoxyethylsulfanyl)-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 7170567) is (7R)-7-methyl-2-(2-phenoxyethylsulfanyl)-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for (7R)-7-methyl-2-(2-phenoxyethylsulfanyl)-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for (7R)-7-methyl-2-(2-phenoxyethylsulfanyl)-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is C=CCn1c(SCCOc2ccccc2)nc2sc3c(c2c1=O)CC[C@@H](C)C3.
What is the InChIKey of (7R)-7-methyl-2-(2-phenoxyethylsulfanyl)-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is DEBQCHQWHYWJNU-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H24N2O2S2/c1-3-11-24-21(25)19-17-10-9-15(2)14-18(17)28-20(19)23-22(24)27-13-12-26-16-7-5-4-6-8-16/h3-8,15H,1,9-14H2,2H3/t15-/m1/s1.
What are the key properties of (7R)-7-methyl-2-(2-phenoxyethylsulfanyl)-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
(7R)-7-methyl-2-(2-phenoxyethylsulfanyl)-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 412.58 g/mol, XLogP of 4.94, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-methyl-2-(2-phenoxyethylsulfanyl)-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 7170567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).