2-[2-(4-bromophenyl)sulfonylethylsulfanyl]-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one

C17H15BrN2O3S3 — CID 24578384

IUPAC2-[2-(4-bromophenyl)sulfonylethylsulfanyl]-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one
SMILESC=CCn1c(SCCS(=O)(=O)c2ccc(Br)cc2)nc2ccsc2c1=O
InChIInChI=1S/C17H15BrN2O3S3/c1-2-8-20-16(21)15-14(7-9-24-15)19-17(20)25-10-11-26(22,23)13-5-3-12(18)4-6-13/h2-7,9H,1,8,10-11H2
InChIKeySCJUZKZXFFXDJV-UHFFFAOYSA-N
MW471.42 g/mol
LogP3.97
Rot. Bonds7

About 2-[2-(4-bromophenyl)sulfonylethylsulfanyl]-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one

2-[2-(4-bromophenyl)sulfonylethylsulfanyl]-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one (PubChem CID 24578384) has the molecular formula C17H15BrN2O3S3 and a molecular weight of 471.42 g/mol. Its IUPAC name is 2-[2-(4-bromophenyl)sulfonylethylsulfanyl]-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-(4-bromophenyl)sulfonylethylsulfanyl]-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one
PubChem CID24578384
Molecular FormulaC17H15BrN2O3S3
Molecular Weight471.42 g/mol
Exact Mass469.94
IUPAC Name2-[2-(4-bromophenyl)sulfonylethylsulfanyl]-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one
SMILESC=CCn1c(SCCS(=O)(=O)c2ccc(Br)cc2)nc2ccsc2c1=O
InChIInChI=1S/C17H15BrN2O3S3/c1-2-8-20-16(21)15-14(7-9-24-15)19-17(20)25-10-11-26(22,23)13-5-3-12(18)4-6-13/h2-7,9H,1,8,10-11H2
InChIKeySCJUZKZXFFXDJV-UHFFFAOYSA-N
XLogP3.97
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.42
LogP ≤ 53.97
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

7-chloro-2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 37113833
N-[4-(difluoromethylsulfonyl)phenyl]-2-(4-oxo-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 24572439
3-[2-(4-bromophenyl)sulfonylethyl]thieno[3,2-d]pyrimidin-4-one
CID 24578383
(4-bromophenyl) 2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylethanesulfonate
CID 2441123
2-[(1-butyltetrazol-5-yl)methylsulfanyl]-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one
CID 18123583
(2S)-2-(4-oxo-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanylpropanamide
CID 40880465
2-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one
CID 17451831
3-ethyl-2-propylsulfanylthieno[3,2-d]pyrimidin-4-one
CID 3484012
2-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one
CID 24622988
2-(4-oxo-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-[(1R)-1-phenylethyl]acetamide
CID 41176724
1-[2-(4-bromophenyl)sulfonylethyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
CID 24578003
2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one
CID 18123572

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenyl)sulfonylethylsulfanyl]-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[2-(4-bromophenyl)sulfonylethylsulfanyl]-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one (CID 24578384) is 2-[2-(4-bromophenyl)sulfonylethylsulfanyl]-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[2-(4-bromophenyl)sulfonylethylsulfanyl]-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[2-(4-bromophenyl)sulfonylethylsulfanyl]-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one is C=CCn1c(SCCS(=O)(=O)c2ccc(Br)cc2)nc2ccsc2c1=O.
What is the InChIKey of 2-[2-(4-bromophenyl)sulfonylethylsulfanyl]-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one?
The InChIKey is SCJUZKZXFFXDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O3S3/c1-2-8-20-16(21)15-14(7-9-24-15)19-17(20)25-10-11-26(22,23)13-5-3-12(18)4-6-13/h2-7,9H,1,8,10-11H2.
What are the key properties of 2-[2-(4-bromophenyl)sulfonylethylsulfanyl]-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one?
2-[2-(4-bromophenyl)sulfonylethylsulfanyl]-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one has a molecular weight of 471.42 g/mol, XLogP of 3.97, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenyl)sulfonylethylsulfanyl]-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 24578384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).