2-amino-5-phenylsulfanyl-3,9-dihydropyrimido[4,5-b]indol-4-one

C16H12N4OS — CID 135566834

IUPAC2-amino-5-phenylsulfanyl-3,9-dihydropyrimido[4,5-b]indol-4-one
SMILESNc1nc2[nH]c3cccc(Sc4ccccc4)c3c2c(=O)[nH]1
InChIInChI=1S/C16H12N4OS/c17-16-19-14-13(15(21)20-16)12-10(18-14)7-4-8-11(12)22-9-5-2-1-3-6-9/h1-8H,(H4,17,18,19,20,21)
InChIKeyRURPYDOTPJEGPP-UHFFFAOYSA-N
MW308.37 g/mol
LogP3.14
Rot. Bonds2

About 2-amino-5-phenylsulfanyl-3,9-dihydropyrimido[4,5-b]indol-4-one

2-amino-5-phenylsulfanyl-3,9-dihydropyrimido[4,5-b]indol-4-one (PubChem CID 135566834) has the molecular formula C16H12N4OS and a molecular weight of 308.37 g/mol. Its IUPAC name is 2-amino-5-phenylsulfanyl-3,9-dihydropyrimido[4,5-b]indol-4-one.

Molecular Properties

Compound Name2-amino-5-phenylsulfanyl-3,9-dihydropyrimido[4,5-b]indol-4-one
PubChem CID135566834
Molecular FormulaC16H12N4OS
Molecular Weight308.37 g/mol
Exact Mass308.07
IUPAC Name2-amino-5-phenylsulfanyl-3,9-dihydropyrimido[4,5-b]indol-4-one
SMILESNc1nc2[nH]c3cccc(Sc4ccccc4)c3c2c(=O)[nH]1
InChIInChI=1S/C16H12N4OS/c17-16-19-14-13(15(21)20-16)12-10(18-14)7-4-8-11(12)22-9-5-2-1-3-6-9/h1-8H,(H4,17,18,19,20,21)
InChIKeyRURPYDOTPJEGPP-UHFFFAOYSA-N
XLogP3.14
TPSA87.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-amino-5-phenylsulfanyl-3,9-dihydropyrimido[4,5-b]indol-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-phenylsulfanyl-3,9-dihydropyrimido[4,5-b]indol-4-one?
The IUPAC name of 2-amino-5-phenylsulfanyl-3,9-dihydropyrimido[4,5-b]indol-4-one (CID 135566834) is 2-amino-5-phenylsulfanyl-3,9-dihydropyrimido[4,5-b]indol-4-one.
What is the SMILES notation for 2-amino-5-phenylsulfanyl-3,9-dihydropyrimido[4,5-b]indol-4-one?
The canonical SMILES for 2-amino-5-phenylsulfanyl-3,9-dihydropyrimido[4,5-b]indol-4-one is Nc1nc2[nH]c3cccc(Sc4ccccc4)c3c2c(=O)[nH]1.
What is the InChIKey of 2-amino-5-phenylsulfanyl-3,9-dihydropyrimido[4,5-b]indol-4-one?
The InChIKey is RURPYDOTPJEGPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4OS/c17-16-19-14-13(15(21)20-16)12-10(18-14)7-4-8-11(12)22-9-5-2-1-3-6-9/h1-8H,(H4,17,18,19,20,21).
What are the key properties of 2-amino-5-phenylsulfanyl-3,9-dihydropyrimido[4,5-b]indol-4-one?
2-amino-5-phenylsulfanyl-3,9-dihydropyrimido[4,5-b]indol-4-one has a molecular weight of 308.37 g/mol, XLogP of 3.14, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-phenylsulfanyl-3,9-dihydropyrimido[4,5-b]indol-4-one is sourced from PubChem (CID 135566834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).