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

C23H16ClN3OS2 — CID 3530682

IUPAC2-[(3-chlorophenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESO=c1c2sc3ccccc3c2nc(SCc2cccc(Cl)c2)n1Cc1cccnc1
InChIInChI=1S/C23H16ClN3OS2/c24-17-7-3-5-15(11-17)14-29-23-26-20-18-8-1-2-9-19(18)30-21(20)22(28)27(23)13-16-6-4-10-25-12-16/h1-12H,13-14H2
InChIKeyQCCWBKKSGOUASZ-UHFFFAOYSA-N
MW449.99 g/mol
LogP6.00
Rot. Bonds5

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

2-[(3-chlorophenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one (PubChem CID 3530682) has the molecular formula C23H16ClN3OS2 and a molecular weight of 449.99 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one
PubChem CID3530682
Molecular FormulaC23H16ClN3OS2
Molecular Weight449.99 g/mol
Exact Mass449.04
IUPAC Name2-[(3-chlorophenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESO=c1c2sc3ccccc3c2nc(SCc2cccc(Cl)c2)n1Cc1cccnc1
InChIInChI=1S/C23H16ClN3OS2/c24-17-7-3-5-15(11-17)14-29-23-26-20-18-8-1-2-9-19(18)30-21(20)22(28)27(23)13-16-6-4-10-25-12-16/h1-12H,13-14H2
InChIKeyQCCWBKKSGOUASZ-UHFFFAOYSA-N
XLogP6.00
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.99
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one (CID 3530682) is 2-[(3-chlorophenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(3-chlorophenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[(3-chlorophenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one is O=c1c2sc3ccccc3c2nc(SCc2cccc(Cl)c2)n1Cc1cccnc1.
What is the InChIKey of 2-[(3-chlorophenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The InChIKey is QCCWBKKSGOUASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClN3OS2/c24-17-7-3-5-15(11-17)14-29-23-26-20-18-8-1-2-9-19(18)30-21(20)22(28)27(23)13-16-6-4-10-25-12-16/h1-12H,13-14H2.
What are the key properties of 2-[(3-chlorophenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one?
2-[(3-chlorophenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one has a molecular weight of 449.99 g/mol, XLogP of 6.00, 5 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-(pyridin-3-ylmethyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 3530682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).