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

C22H24N2O3S3 — CID 74761767

IUPAC2-[2-(benzenesulfonyl)ethylsulfanyl]-7-methyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(SCCS(=O)(=O)c2ccccc2)nc2sc3c(c2c1=O)CCC(C)C3
InChIInChI=1S/C22H24N2O3S3/c1-3-11-24-21(25)19-17-10-9-15(2)14-18(17)29-20(19)23-22(24)28-12-13-30(26,27)16-7-5-4-6-8-16/h3-8,15H,1,9-14H2,2H3
InChIKeyGTVOGTVZQWEXLL-UHFFFAOYSA-N
MW460.65 g/mol
LogP4.33
Rot. Bonds7

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

2-[2-(benzenesulfonyl)ethylsulfanyl]-7-methyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 74761767) has the molecular formula C22H24N2O3S3 and a molecular weight of 460.65 g/mol. Its IUPAC name is 2-[2-(benzenesulfonyl)ethylsulfanyl]-7-methyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-(benzenesulfonyl)ethylsulfanyl]-7-methyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID74761767
Molecular FormulaC22H24N2O3S3
Molecular Weight460.65 g/mol
Exact Mass460.09
IUPAC Name2-[2-(benzenesulfonyl)ethylsulfanyl]-7-methyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(SCCS(=O)(=O)c2ccccc2)nc2sc3c(c2c1=O)CCC(C)C3
InChIInChI=1S/C22H24N2O3S3/c1-3-11-24-21(25)19-17-10-9-15(2)14-18(17)29-20(19)23-22(24)28-12-13-30(26,27)16-7-5-4-6-8-16/h3-8,15H,1,9-14H2,2H3
InChIKeyGTVOGTVZQWEXLL-UHFFFAOYSA-N
XLogP4.33
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.65
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(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
(7R)-7-methyl-2-phenacylsulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1241159
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
(7R)-2-[(4-fluorophenyl)methylsulfanyl]-7-methyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7170591
(6R)-6-methyl-3-prop-2-enyl-2-propylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 40651019

Frequently Asked Questions

What is the IUPAC name of 2-[2-(benzenesulfonyl)ethylsulfanyl]-7-methyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 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) is 2-[2-(benzenesulfonyl)ethylsulfanyl]-7-methyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[2-(benzenesulfonyl)ethylsulfanyl]-7-methyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[2-(benzenesulfonyl)ethylsulfanyl]-7-methyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is C=CCn1c(SCCS(=O)(=O)c2ccccc2)nc2sc3c(c2c1=O)CCC(C)C3.
What is the InChIKey of 2-[2-(benzenesulfonyl)ethylsulfanyl]-7-methyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is GTVOGTVZQWEXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3S3/c1-3-11-24-21(25)19-17-10-9-15(2)14-18(17)29-20(19)23-22(24)28-12-13-30(26,27)16-7-5-4-6-8-16/h3-8,15H,1,9-14H2,2H3.
What are the key properties of 2-[2-(benzenesulfonyl)ethylsulfanyl]-7-methyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-[2-(benzenesulfonyl)ethylsulfanyl]-7-methyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 460.65 g/mol, XLogP of 4.33, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(benzenesulfonyl)ethylsulfanyl]-7-methyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 74761767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).