2-(9-fluoro-2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(furan-2-ylmethyl)acetamide

C18H14FN3O3S — CID 50773700

IUPAC2-(9-fluoro-2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(furan-2-ylmethyl)acetamide
SMILESCc1nc2c(sc3cccc(F)c32)c(=O)n1CC(=O)NCc1ccco1
InChIInChI=1S/C18H14FN3O3S/c1-10-21-16-15-12(19)5-2-6-13(15)26-17(16)18(24)22(10)9-14(23)20-8-11-4-3-7-25-11/h2-7H,8-9H2,1H3,(H,20,23)
InChIKeyUWVATGPBDQVCPE-UHFFFAOYSA-N
MW371.39 g/mol
LogP2.97
Rot. Bonds4

About 2-(9-fluoro-2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(furan-2-ylmethyl)acetamide

2-(9-fluoro-2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(furan-2-ylmethyl)acetamide (PubChem CID 50773700) has the molecular formula C18H14FN3O3S and a molecular weight of 371.39 g/mol. Its IUPAC name is 2-(9-fluoro-2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(9-fluoro-2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(furan-2-ylmethyl)acetamide
PubChem CID50773700
Molecular FormulaC18H14FN3O3S
Molecular Weight371.39 g/mol
Exact Mass371.07
IUPAC Name2-(9-fluoro-2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(furan-2-ylmethyl)acetamide
SMILESCc1nc2c(sc3cccc(F)c32)c(=O)n1CC(=O)NCc1ccco1
InChIInChI=1S/C18H14FN3O3S/c1-10-21-16-15-12(19)5-2-6-13(15)26-17(16)18(24)22(10)9-14(23)20-8-11-4-3-7-25-11/h2-7H,8-9H2,1H3,(H,20,23)
InChIKeyUWVATGPBDQVCPE-UHFFFAOYSA-N
XLogP2.97
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(9-fluoro-2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of 2-(9-fluoro-2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(furan-2-ylmethyl)acetamide (CID 50773700) is 2-(9-fluoro-2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-(9-fluoro-2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for 2-(9-fluoro-2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(furan-2-ylmethyl)acetamide is Cc1nc2c(sc3cccc(F)c32)c(=O)n1CC(=O)NCc1ccco1.
What is the InChIKey of 2-(9-fluoro-2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(furan-2-ylmethyl)acetamide?
The InChIKey is UWVATGPBDQVCPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN3O3S/c1-10-21-16-15-12(19)5-2-6-13(15)26-17(16)18(24)22(10)9-14(23)20-8-11-4-3-7-25-11/h2-7H,8-9H2,1H3,(H,20,23).
What are the key properties of 2-(9-fluoro-2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(furan-2-ylmethyl)acetamide?
2-(9-fluoro-2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(furan-2-ylmethyl)acetamide has a molecular weight of 371.39 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-fluoro-2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 50773700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).