4-amino-2-thiophen-2-ylchromeno[4,3-d]pyrimidin-5-one

C15H9N3O2S — CID 21230603

IUPAC4-amino-2-thiophen-2-ylchromeno[4,3-d]pyrimidin-5-one
SMILESNc1nc(-c2cccs2)nc2c1c(=O)oc1ccccc12
InChIInChI=1S/C15H9N3O2S/c16-13-11-12(17-14(18-13)10-6-3-7-21-10)8-4-1-2-5-9(8)20-15(11)19/h1-7H,(H2,16,17,18)
InChIKeyAFKDSNLDNGZNEP-UHFFFAOYSA-N
MW295.32 g/mol
LogP3.05
Rot. Bonds1

About 4-amino-2-thiophen-2-ylchromeno[4,3-d]pyrimidin-5-one

4-amino-2-thiophen-2-ylchromeno[4,3-d]pyrimidin-5-one (PubChem CID 21230603) has the molecular formula C15H9N3O2S and a molecular weight of 295.32 g/mol. Its IUPAC name is 4-amino-2-thiophen-2-ylchromeno[4,3-d]pyrimidin-5-one.

Molecular Properties

Compound Name4-amino-2-thiophen-2-ylchromeno[4,3-d]pyrimidin-5-one
PubChem CID21230603
Molecular FormulaC15H9N3O2S
Molecular Weight295.32 g/mol
Exact Mass295.04
IUPAC Name4-amino-2-thiophen-2-ylchromeno[4,3-d]pyrimidin-5-one
SMILESNc1nc(-c2cccs2)nc2c1c(=O)oc1ccccc12
InChIInChI=1S/C15H9N3O2S/c16-13-11-12(17-14(18-13)10-6-3-7-21-10)8-4-1-2-5-9(8)20-15(11)19/h1-7H,(H2,16,17,18)
InChIKeyAFKDSNLDNGZNEP-UHFFFAOYSA-N
XLogP3.05
TPSA82.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-amino-2-pyridin-3-ylchromeno[4,3-d]pyrimidin-5-one
CID 685105
14,16-dimethyl-11-thiophen-2-yl-8-oxa-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,4,6,10,12(17)-hexaene-9,13,15-trione
CID 146036427
[3-(4-amino-5-oxochromeno[4,3-d]pyrimidin-2-yl)phenyl] 4-fluorobenzenesulfonate
CID 171347595
4-amino-2-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]chromeno[4,3-d]pyrimidin-5-one
CID 53360046
4-amino-8-(2-bromoethoxy)-2-phenylchromeno[4,3-d]pyrimidin-5-one
CID 53359925
1,3-dimethyl-5-thiophen-2-ylpyrazolo[4,5-d]pyrimidin-7-amine
CID 142691977
4-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methoxy]chromen-2-one
CID 71496184
3-(2-thiophen-2-yl-1,3-thiazol-4-yl)isochromen-1-one
CID 154585865
chromeno[3,4-b]pyrazin-5-one
CID 691239
2-amino-3-[(2-thiophen-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-4-one
CID 24910417
2-(2-thiophen-2-ylethenyl)-1,3-benzoxazin-4-one
CID 4888492
naphtho[1,2-c]chromen-5-one
CID 102526290

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-thiophen-2-ylchromeno[4,3-d]pyrimidin-5-one?
The IUPAC name of 4-amino-2-thiophen-2-ylchromeno[4,3-d]pyrimidin-5-one (CID 21230603) is 4-amino-2-thiophen-2-ylchromeno[4,3-d]pyrimidin-5-one.
What is the SMILES notation for 4-amino-2-thiophen-2-ylchromeno[4,3-d]pyrimidin-5-one?
The canonical SMILES for 4-amino-2-thiophen-2-ylchromeno[4,3-d]pyrimidin-5-one is Nc1nc(-c2cccs2)nc2c1c(=O)oc1ccccc12.
What is the InChIKey of 4-amino-2-thiophen-2-ylchromeno[4,3-d]pyrimidin-5-one?
The InChIKey is AFKDSNLDNGZNEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9N3O2S/c16-13-11-12(17-14(18-13)10-6-3-7-21-10)8-4-1-2-5-9(8)20-15(11)19/h1-7H,(H2,16,17,18).
What are the key properties of 4-amino-2-thiophen-2-ylchromeno[4,3-d]pyrimidin-5-one?
4-amino-2-thiophen-2-ylchromeno[4,3-d]pyrimidin-5-one has a molecular weight of 295.32 g/mol, XLogP of 3.05, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-thiophen-2-ylchromeno[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 21230603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).