8-(2-amino-6-thiophen-2-ylpyrimidin-4-yl)-7-methoxychromen-2-one

C18H13N3O3S — CID 56659943

IUPAC8-(2-amino-6-thiophen-2-ylpyrimidin-4-yl)-7-methoxychromen-2-one
SMILESCOc1ccc2ccc(=O)oc2c1-c1cc(-c2cccs2)nc(N)n1
InChIInChI=1S/C18H13N3O3S/c1-23-13-6-4-10-5-7-15(22)24-17(10)16(13)12-9-11(20-18(19)21-12)14-3-2-8-25-14/h2-9H,1H3,(H2,19,20,21)
InChIKeyNUMCPYQPSMPUJB-UHFFFAOYSA-N
MW351.39 g/mol
LogP3.57
Rot. Bonds3

About 8-(2-amino-6-thiophen-2-ylpyrimidin-4-yl)-7-methoxychromen-2-one

8-(2-amino-6-thiophen-2-ylpyrimidin-4-yl)-7-methoxychromen-2-one (PubChem CID 56659943) has the molecular formula C18H13N3O3S and a molecular weight of 351.39 g/mol. Its IUPAC name is 8-(2-amino-6-thiophen-2-ylpyrimidin-4-yl)-7-methoxychromen-2-one.

Molecular Properties

Compound Name8-(2-amino-6-thiophen-2-ylpyrimidin-4-yl)-7-methoxychromen-2-one
PubChem CID56659943
Molecular FormulaC18H13N3O3S
Molecular Weight351.39 g/mol
Exact Mass351.07
IUPAC Name8-(2-amino-6-thiophen-2-ylpyrimidin-4-yl)-7-methoxychromen-2-one
SMILESCOc1ccc2ccc(=O)oc2c1-c1cc(-c2cccs2)nc(N)n1
InChIInChI=1S/C18H13N3O3S/c1-23-13-6-4-10-5-7-15(22)24-17(10)16(13)12-9-11(20-18(19)21-12)14-3-2-8-25-14/h2-9H,1H3,(H2,19,20,21)
InChIKeyNUMCPYQPSMPUJB-UHFFFAOYSA-N
XLogP3.57
TPSA91.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.39
LogP ≤ 53.57
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 8-(2-amino-6-thiophen-2-ylpyrimidin-4-yl)-7-methoxychromen-2-one?
The IUPAC name of 8-(2-amino-6-thiophen-2-ylpyrimidin-4-yl)-7-methoxychromen-2-one (CID 56659943) is 8-(2-amino-6-thiophen-2-ylpyrimidin-4-yl)-7-methoxychromen-2-one.
What is the SMILES notation for 8-(2-amino-6-thiophen-2-ylpyrimidin-4-yl)-7-methoxychromen-2-one?
The canonical SMILES for 8-(2-amino-6-thiophen-2-ylpyrimidin-4-yl)-7-methoxychromen-2-one is COc1ccc2ccc(=O)oc2c1-c1cc(-c2cccs2)nc(N)n1.
What is the InChIKey of 8-(2-amino-6-thiophen-2-ylpyrimidin-4-yl)-7-methoxychromen-2-one?
The InChIKey is NUMCPYQPSMPUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O3S/c1-23-13-6-4-10-5-7-15(22)24-17(10)16(13)12-9-11(20-18(19)21-12)14-3-2-8-25-14/h2-9H,1H3,(H2,19,20,21).
What are the key properties of 8-(2-amino-6-thiophen-2-ylpyrimidin-4-yl)-7-methoxychromen-2-one?
8-(2-amino-6-thiophen-2-ylpyrimidin-4-yl)-7-methoxychromen-2-one has a molecular weight of 351.39 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-amino-6-thiophen-2-ylpyrimidin-4-yl)-7-methoxychromen-2-one is sourced from PubChem (CID 56659943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).