4-[(3-aminopyrazin-2-yl)sulfanylmethyl]-7-bromochromen-2-one

C14H10BrN3O2S — CID 106678595

IUPAC4-[(3-aminopyrazin-2-yl)sulfanylmethyl]-7-bromochromen-2-one
SMILESNc1nccnc1SCc1cc(=O)oc2cc(Br)ccc12
InChIInChI=1S/C14H10BrN3O2S/c15-9-1-2-10-8(5-12(19)20-11(10)6-9)7-21-14-13(16)17-3-4-18-14/h1-6H,7H2,(H2,16,17)
InChIKeyCDGNPLBIQMTTCP-UHFFFAOYSA-N
MW364.22 g/mol
LogP3.22
Rot. Bonds3

About 4-[(3-aminopyrazin-2-yl)sulfanylmethyl]-7-bromochromen-2-one

4-[(3-aminopyrazin-2-yl)sulfanylmethyl]-7-bromochromen-2-one (PubChem CID 106678595) has the molecular formula C14H10BrN3O2S and a molecular weight of 364.22 g/mol. Its IUPAC name is 4-[(3-aminopyrazin-2-yl)sulfanylmethyl]-7-bromochromen-2-one.

Molecular Properties

Compound Name4-[(3-aminopyrazin-2-yl)sulfanylmethyl]-7-bromochromen-2-one
PubChem CID106678595
Molecular FormulaC14H10BrN3O2S
Molecular Weight364.22 g/mol
Exact Mass362.97
IUPAC Name4-[(3-aminopyrazin-2-yl)sulfanylmethyl]-7-bromochromen-2-one
SMILESNc1nccnc1SCc1cc(=O)oc2cc(Br)ccc12
InChIInChI=1S/C14H10BrN3O2S/c15-9-1-2-10-8(5-12(19)20-11(10)6-9)7-21-14-13(16)17-3-4-18-14/h1-6H,7H2,(H2,16,17)
InChIKeyCDGNPLBIQMTTCP-UHFFFAOYSA-N
XLogP3.22
TPSA82.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.22
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-bromo-4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]chromen-2-one
CID 78765403
4-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-bromochromen-2-one
CID 102630516
4-(3-aminopropylsulfanylmethyl)-7-bromochromen-2-one
CID 66219537
7-bromo-4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-2-one
CID 27987494
7-bromo-4-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one
CID 42120768
7-bromo-4-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one
CID 30400025
7-bromo-4-[(3-methoxyphenyl)sulfanylmethyl]chromen-2-one
CID 35041299
3-[(4-bromophenyl)methylsulfanyl]pyrazin-2-amine
CID 106678727
7-bromo-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]chromen-2-one
CID 16539693
7-bromo-4-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 16518768
7-bromo-4-[[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanylmethyl]chromen-2-one
CID 29486584
2-amino-4-[(7-bromo-2-oxochromen-4-yl)methylsulfanyl]butanoic acid
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Frequently Asked Questions

What is the IUPAC name of 4-[(3-aminopyrazin-2-yl)sulfanylmethyl]-7-bromochromen-2-one?
The IUPAC name of 4-[(3-aminopyrazin-2-yl)sulfanylmethyl]-7-bromochromen-2-one (CID 106678595) is 4-[(3-aminopyrazin-2-yl)sulfanylmethyl]-7-bromochromen-2-one.
What is the SMILES notation for 4-[(3-aminopyrazin-2-yl)sulfanylmethyl]-7-bromochromen-2-one?
The canonical SMILES for 4-[(3-aminopyrazin-2-yl)sulfanylmethyl]-7-bromochromen-2-one is Nc1nccnc1SCc1cc(=O)oc2cc(Br)ccc12.
What is the InChIKey of 4-[(3-aminopyrazin-2-yl)sulfanylmethyl]-7-bromochromen-2-one?
The InChIKey is CDGNPLBIQMTTCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrN3O2S/c15-9-1-2-10-8(5-12(19)20-11(10)6-9)7-21-14-13(16)17-3-4-18-14/h1-6H,7H2,(H2,16,17).
What are the key properties of 4-[(3-aminopyrazin-2-yl)sulfanylmethyl]-7-bromochromen-2-one?
4-[(3-aminopyrazin-2-yl)sulfanylmethyl]-7-bromochromen-2-one has a molecular weight of 364.22 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-aminopyrazin-2-yl)sulfanylmethyl]-7-bromochromen-2-one is sourced from PubChem (CID 106678595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).