N-[2-oxo-4-[(4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]chromen-7-yl]acetamide

C18H13N3O4S — CID 46818905

IUPACN-[2-oxo-4-[(4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]chromen-7-yl]acetamide
SMILESCC(=O)Nc1ccc2c(Cn3cnc4sccc4c3=O)cc(=O)oc2c1
InChIInChI=1S/C18H13N3O4S/c1-10(22)20-12-2-3-13-11(6-16(23)25-15(13)7-12)8-21-9-19-17-14(18(21)24)4-5-26-17/h2-7,9H,8H2,1H3,(H,20,22)
InChIKeyVUHYRKZVBJZJIB-UHFFFAOYSA-N
MW367.39 g/mol
LogP2.57
Rot. Bonds3

About N-[2-oxo-4-[(4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]chromen-7-yl]acetamide

N-[2-oxo-4-[(4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]chromen-7-yl]acetamide (PubChem CID 46818905) has the molecular formula C18H13N3O4S and a molecular weight of 367.39 g/mol. Its IUPAC name is N-[2-oxo-4-[(4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]chromen-7-yl]acetamide.

Molecular Properties

Compound NameN-[2-oxo-4-[(4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]chromen-7-yl]acetamide
PubChem CID46818905
Molecular FormulaC18H13N3O4S
Molecular Weight367.39 g/mol
Exact Mass367.06
IUPAC NameN-[2-oxo-4-[(4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]chromen-7-yl]acetamide
SMILESCC(=O)Nc1ccc2c(Cn3cnc4sccc4c3=O)cc(=O)oc2c1
InChIInChI=1S/C18H13N3O4S/c1-10(22)20-12-2-3-13-11(6-16(23)25-15(13)7-12)8-21-9-19-17-14(18(21)24)4-5-26-17/h2-7,9H,8H2,1H3,(H,20,22)
InChIKeyVUHYRKZVBJZJIB-UHFFFAOYSA-N
XLogP2.57
TPSA94.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.39
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-oxo-4-[(4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]chromen-7-yl]acetamide?
The IUPAC name of N-[2-oxo-4-[(4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]chromen-7-yl]acetamide (CID 46818905) is N-[2-oxo-4-[(4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]chromen-7-yl]acetamide.
What is the SMILES notation for N-[2-oxo-4-[(4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]chromen-7-yl]acetamide?
The canonical SMILES for N-[2-oxo-4-[(4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]chromen-7-yl]acetamide is CC(=O)Nc1ccc2c(Cn3cnc4sccc4c3=O)cc(=O)oc2c1.
What is the InChIKey of N-[2-oxo-4-[(4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]chromen-7-yl]acetamide?
The InChIKey is VUHYRKZVBJZJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O4S/c1-10(22)20-12-2-3-13-11(6-16(23)25-15(13)7-12)8-21-9-19-17-14(18(21)24)4-5-26-17/h2-7,9H,8H2,1H3,(H,20,22).
What are the key properties of N-[2-oxo-4-[(4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]chromen-7-yl]acetamide?
N-[2-oxo-4-[(4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]chromen-7-yl]acetamide has a molecular weight of 367.39 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-oxo-4-[(4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]chromen-7-yl]acetamide is sourced from PubChem (CID 46818905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).