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

Related Compounds

2-amino-6-ethyl-5-(naphthalen-2-ylsulfanyl)-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 135461208
2-Amino-5-(1-Naphthylsulfanyl)-3,9-Dihydro-4h-Pyrimido[4,5-B]indol-4-One
CID 135566835
2-amino-6-ethyl-5-(naphthalen-1-ylsulfanyl)-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 135487332
2-Amino-5-naphthalen-2-ylsulfanyl-3,9-dihydropyrimido[4,5-b]indol-4-one
CID 136227773
2-amino-5-[(2,6-dimethylphenyl)sulfanyl]-6-ethyl-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 135399909
2-Amino-6-methyl-5-(naphthalen-2-ylsulfanyl)-3,7-dihydro-pyrrolo[2,3-d]pyrimidin-4-one
CID 136035725
N-isoquinolin-3-yl-4-(pyridin-4-ylmethylsulfanyl)-1H-indole-3-carboxamide
CID 53324028
6-Amino-2-{[2-oxo-2-(2-phenyl-1H-indol-3-YL)ethyl]sulfanyl}-4(3H)-pyrimidinone
CID 135495449
2-Aminoindole-3-carboxamide
CID 21862598
2-(4-methylanilino)-9H-[1,3]thiazino[6,5-b]indol-4-one
CID 405282
2-[2-(5-fluoro-1H-indol-2-yl)ethylamino]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 155807675
2-Aminocarbonylamino-6-(4-fluorophenyl)indole-3-carboxamide
CID 24987225

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).