2-(anilinomethyl)-8-chloro-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one

C17H12ClN3OS — CID 135856881

IUPAC2-(anilinomethyl)-8-chloro-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(CNc2ccccc2)nc2c1sc1ccc(Cl)cc12
InChIInChI=1S/C17H12ClN3OS/c18-10-6-7-13-12(8-10)15-16(23-13)17(22)21-14(20-15)9-19-11-4-2-1-3-5-11/h1-8,19H,9H2,(H,20,21,22)
InChIKeyJZBCCQDPELDKNH-UHFFFAOYSA-N
MW341.82 g/mol
LogP4.40
Rot. Bonds3

About 2-(anilinomethyl)-8-chloro-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one

2-(anilinomethyl)-8-chloro-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (PubChem CID 135856881) has the molecular formula C17H12ClN3OS and a molecular weight of 341.82 g/mol. Its IUPAC name is 2-(anilinomethyl)-8-chloro-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(anilinomethyl)-8-chloro-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
PubChem CID135856881
Molecular FormulaC17H12ClN3OS
Molecular Weight341.82 g/mol
Exact Mass341.04
IUPAC Name2-(anilinomethyl)-8-chloro-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(CNc2ccccc2)nc2c1sc1ccc(Cl)cc12
InChIInChI=1S/C17H12ClN3OS/c18-10-6-7-13-12(8-10)15-16(23-13)17(22)21-14(20-15)9-19-11-4-2-1-3-5-11/h1-8,19H,9H2,(H,20,21,22)
InChIKeyJZBCCQDPELDKNH-UHFFFAOYSA-N
XLogP4.40
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.82
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(anilinomethyl)-8-chloro-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-(anilinomethyl)-8-chloro-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (CID 135856881) is 2-(anilinomethyl)-8-chloro-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-(anilinomethyl)-8-chloro-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-(anilinomethyl)-8-chloro-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is O=c1[nH]c(CNc2ccccc2)nc2c1sc1ccc(Cl)cc12.
What is the InChIKey of 2-(anilinomethyl)-8-chloro-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The InChIKey is JZBCCQDPELDKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3OS/c18-10-6-7-13-12(8-10)15-16(23-13)17(22)21-14(20-15)9-19-11-4-2-1-3-5-11/h1-8,19H,9H2,(H,20,21,22).
What are the key properties of 2-(anilinomethyl)-8-chloro-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
2-(anilinomethyl)-8-chloro-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one has a molecular weight of 341.82 g/mol, XLogP of 4.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(anilinomethyl)-8-chloro-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135856881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).