2-amino-5-naphthalen-1-ylsulfanyl-3,9-dihydropyrimido[4,5-b]indol-4-one

C20H14N4OS — CID 135566835

IUPAC2-amino-5-naphthalen-1-ylsulfanyl-3,9-dihydropyrimido[4,5-b]indol-4-one
SMILESNc1nc2[nH]c3cccc(Sc4cccc5ccccc45)c3c2c(=O)[nH]1
InChIInChI=1S/C20H14N4OS/c21-20-23-18-17(19(25)24-20)16-13(22-18)8-4-10-15(16)26-14-9-3-6-11-5-1-2-7-12(11)14/h1-10H,(H4,21,22,23,24,25)
InChIKeyNSASWBYEPOLHJW-UHFFFAOYSA-N
MW358.43 g/mol
LogP4.29
Rot. Bonds2

About 2-amino-5-naphthalen-1-ylsulfanyl-3,9-dihydropyrimido[4,5-b]indol-4-one

2-amino-5-naphthalen-1-ylsulfanyl-3,9-dihydropyrimido[4,5-b]indol-4-one (PubChem CID 135566835) has the molecular formula C20H14N4OS and a molecular weight of 358.43 g/mol. Its IUPAC name is 2-amino-5-naphthalen-1-ylsulfanyl-3,9-dihydropyrimido[4,5-b]indol-4-one.

Molecular Properties

Compound Name2-amino-5-naphthalen-1-ylsulfanyl-3,9-dihydropyrimido[4,5-b]indol-4-one
PubChem CID135566835
Molecular FormulaC20H14N4OS
Molecular Weight358.43 g/mol
Exact Mass358.09
IUPAC Name2-amino-5-naphthalen-1-ylsulfanyl-3,9-dihydropyrimido[4,5-b]indol-4-one
SMILESNc1nc2[nH]c3cccc(Sc4cccc5ccccc45)c3c2c(=O)[nH]1
InChIInChI=1S/C20H14N4OS/c21-20-23-18-17(19(25)24-20)16-13(22-18)8-4-10-15(16)26-14-9-3-6-11-5-1-2-7-12(11)14/h1-10H,(H4,21,22,23,24,25)
InChIKeyNSASWBYEPOLHJW-UHFFFAOYSA-N
XLogP4.29
TPSA87.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-naphthalen-1-ylsulfanyl-3,9-dihydropyrimido[4,5-b]indol-4-one?
The IUPAC name of 2-amino-5-naphthalen-1-ylsulfanyl-3,9-dihydropyrimido[4,5-b]indol-4-one (CID 135566835) is 2-amino-5-naphthalen-1-ylsulfanyl-3,9-dihydropyrimido[4,5-b]indol-4-one.
What is the SMILES notation for 2-amino-5-naphthalen-1-ylsulfanyl-3,9-dihydropyrimido[4,5-b]indol-4-one?
The canonical SMILES for 2-amino-5-naphthalen-1-ylsulfanyl-3,9-dihydropyrimido[4,5-b]indol-4-one is Nc1nc2[nH]c3cccc(Sc4cccc5ccccc45)c3c2c(=O)[nH]1.
What is the InChIKey of 2-amino-5-naphthalen-1-ylsulfanyl-3,9-dihydropyrimido[4,5-b]indol-4-one?
The InChIKey is NSASWBYEPOLHJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4OS/c21-20-23-18-17(19(25)24-20)16-13(22-18)8-4-10-15(16)26-14-9-3-6-11-5-1-2-7-12(11)14/h1-10H,(H4,21,22,23,24,25).
What are the key properties of 2-amino-5-naphthalen-1-ylsulfanyl-3,9-dihydropyrimido[4,5-b]indol-4-one?
2-amino-5-naphthalen-1-ylsulfanyl-3,9-dihydropyrimido[4,5-b]indol-4-one has a molecular weight of 358.43 g/mol, XLogP of 4.29, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-naphthalen-1-ylsulfanyl-3,9-dihydropyrimido[4,5-b]indol-4-one is sourced from PubChem (CID 135566835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).