2-[(2-chloro-5-methylanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one

C14H12ClN3OS — CID 136734144

IUPAC2-[(2-chloro-5-methylanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCc1ccc(Cl)c(NCc2nc3ccsc3c(=O)[nH]2)c1
InChIInChI=1S/C14H12ClN3OS/c1-8-2-3-9(15)11(6-8)16-7-12-17-10-4-5-20-13(10)14(19)18-12/h2-6,16H,7H2,1H3,(H,17,18,19)
InChIKeyCMNUWLWFGFIDJT-UHFFFAOYSA-N
MW305.79 g/mol
LogP3.56
Rot. Bonds3

About 2-[(2-chloro-5-methylanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one

2-[(2-chloro-5-methylanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 136734144) has the molecular formula C14H12ClN3OS and a molecular weight of 305.79 g/mol. Its IUPAC name is 2-[(2-chloro-5-methylanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2-chloro-5-methylanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID136734144
Molecular FormulaC14H12ClN3OS
Molecular Weight305.79 g/mol
Exact Mass305.04
IUPAC Name2-[(2-chloro-5-methylanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCc1ccc(Cl)c(NCc2nc3ccsc3c(=O)[nH]2)c1
InChIInChI=1S/C14H12ClN3OS/c1-8-2-3-9(15)11(6-8)16-7-12-17-10-4-5-20-13(10)14(19)18-12/h2-6,16H,7H2,1H3,(H,17,18,19)
InChIKeyCMNUWLWFGFIDJT-UHFFFAOYSA-N
XLogP3.56
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.79
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-5-methylanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[(2-chloro-5-methylanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one (CID 136734144) is 2-[(2-chloro-5-methylanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(2-chloro-5-methylanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[(2-chloro-5-methylanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one is Cc1ccc(Cl)c(NCc2nc3ccsc3c(=O)[nH]2)c1.
What is the InChIKey of 2-[(2-chloro-5-methylanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is CMNUWLWFGFIDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3OS/c1-8-2-3-9(15)11(6-8)16-7-12-17-10-4-5-20-13(10)14(19)18-12/h2-6,16H,7H2,1H3,(H,17,18,19).
What are the key properties of 2-[(2-chloro-5-methylanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
2-[(2-chloro-5-methylanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 305.79 g/mol, XLogP of 3.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-5-methylanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 136734144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).