2-[(3-chlorophenyl)methylsulfanyl]-3-(3-methoxypropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one

C21H19ClN2O2S2 — CID 2134793

IUPAC2-[(3-chlorophenyl)methylsulfanyl]-3-(3-methoxypropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESCOCCCn1c(SCc2cccc(Cl)c2)nc2c(sc3ccccc32)c1=O
InChIInChI=1S/C21H19ClN2O2S2/c1-26-11-5-10-24-20(25)19-18(16-8-2-3-9-17(16)28-19)23-21(24)27-13-14-6-4-7-15(22)12-14/h2-4,6-9,12H,5,10-11,13H2,1H3
InChIKeyASGYSFIGQKTKIE-UHFFFAOYSA-N
MW430.98 g/mol
LogP5.59
Rot. Bonds7

About 2-[(3-chlorophenyl)methylsulfanyl]-3-(3-methoxypropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one

2-[(3-chlorophenyl)methylsulfanyl]-3-(3-methoxypropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one (PubChem CID 2134793) has the molecular formula C21H19ClN2O2S2 and a molecular weight of 430.98 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methylsulfanyl]-3-(3-methoxypropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methylsulfanyl]-3-(3-methoxypropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one
PubChem CID2134793
Molecular FormulaC21H19ClN2O2S2
Molecular Weight430.98 g/mol
Exact Mass430.06
IUPAC Name2-[(3-chlorophenyl)methylsulfanyl]-3-(3-methoxypropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESCOCCCn1c(SCc2cccc(Cl)c2)nc2c(sc3ccccc32)c1=O
InChIInChI=1S/C21H19ClN2O2S2/c1-26-11-5-10-24-20(25)19-18(16-8-2-3-9-17(16)28-19)23-21(24)27-13-14-6-4-7-15(22)12-14/h2-4,6-9,12H,5,10-11,13H2,1H3
InChIKeyASGYSFIGQKTKIE-UHFFFAOYSA-N
XLogP5.59
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.98
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]-3-(3-methoxypropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]-3-(3-methoxypropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one (CID 2134793) is 2-[(3-chlorophenyl)methylsulfanyl]-3-(3-methoxypropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(3-chlorophenyl)methylsulfanyl]-3-(3-methoxypropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[(3-chlorophenyl)methylsulfanyl]-3-(3-methoxypropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one is COCCCn1c(SCc2cccc(Cl)c2)nc2c(sc3ccccc32)c1=O.
What is the InChIKey of 2-[(3-chlorophenyl)methylsulfanyl]-3-(3-methoxypropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The InChIKey is ASGYSFIGQKTKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O2S2/c1-26-11-5-10-24-20(25)19-18(16-8-2-3-9-17(16)28-19)23-21(24)27-13-14-6-4-7-15(22)12-14/h2-4,6-9,12H,5,10-11,13H2,1H3.
What are the key properties of 2-[(3-chlorophenyl)methylsulfanyl]-3-(3-methoxypropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one?
2-[(3-chlorophenyl)methylsulfanyl]-3-(3-methoxypropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one has a molecular weight of 430.98 g/mol, XLogP of 5.59, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methylsulfanyl]-3-(3-methoxypropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 2134793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).