2-[(4-aminoquinazolin-2-yl)methylsulfanyl]-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C25H21N5OS2 — CID 46648022

IUPAC2-[(4-aminoquinazolin-2-yl)methylsulfanyl]-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESNc1nc(CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCCC4)nc2ccccc12
InChIInChI=1S/C25H21N5OS2/c26-22-16-10-4-6-12-18(16)27-20(28-22)14-32-25-29-23-21(17-11-5-7-13-19(17)33-23)24(31)30(25)15-8-2-1-3-9-15/h1-4,6,8-10,12H,5,7,11,13-14H2,(H2,26,27,28)
InChIKeyUYRQWFHYCGOHIM-UHFFFAOYSA-N
MW471.61 g/mol
LogP5.14
Rot. Bonds4

About 2-[(4-aminoquinazolin-2-yl)methylsulfanyl]-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-[(4-aminoquinazolin-2-yl)methylsulfanyl]-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 46648022) has the molecular formula C25H21N5OS2 and a molecular weight of 471.61 g/mol. Its IUPAC name is 2-[(4-aminoquinazolin-2-yl)methylsulfanyl]-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(4-aminoquinazolin-2-yl)methylsulfanyl]-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID46648022
Molecular FormulaC25H21N5OS2
Molecular Weight471.61 g/mol
Exact Mass471.12
IUPAC Name2-[(4-aminoquinazolin-2-yl)methylsulfanyl]-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESNc1nc(CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCCC4)nc2ccccc12
InChIInChI=1S/C25H21N5OS2/c26-22-16-10-4-6-12-18(16)27-20(28-22)14-32-25-29-23-21(17-11-5-7-13-19(17)33-23)24(31)30(25)15-8-2-1-3-9-15/h1-4,6,8-10,12H,5,7,11,13-14H2,(H2,26,27,28)
InChIKeyUYRQWFHYCGOHIM-UHFFFAOYSA-N
XLogP5.14
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.61
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[(4-aminoquinazolin-2-yl)methylsulfanyl]-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

10-[(4-aminoquinazolin-2-yl)methylsulfanyl]-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 27921418
2-[(2-fluorophenyl)methylsulfanyl]-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3808414
2-[(4-tert-butylphenyl)methylsulfanyl]-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4203277
2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 55441846
2-[2-(dimethylamino)ethylsulfanyl]-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 134066070
2-(2-methoxyethylsulfanyl)-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 27918983
2-(2,3-dihydroxypropylsulfanyl)-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 134066363
2-dodecylsulfanyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 47002356
10-(2-methylprop-2-enylsulfanyl)-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 1212081
(2S)-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanenitrile
CID 7459598
2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-3-(furan-2-ylmethyl)quinazolin-4-one
CID 27909880
N-[(4-fluorophenyl)methyl]-2-[(3-oxo-4-phenyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide
CID 2096334

Frequently Asked Questions

What is the IUPAC name of 2-[(4-aminoquinazolin-2-yl)methylsulfanyl]-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(4-aminoquinazolin-2-yl)methylsulfanyl]-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 46648022) is 2-[(4-aminoquinazolin-2-yl)methylsulfanyl]-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(4-aminoquinazolin-2-yl)methylsulfanyl]-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(4-aminoquinazolin-2-yl)methylsulfanyl]-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is Nc1nc(CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCCC4)nc2ccccc12.
What is the InChIKey of 2-[(4-aminoquinazolin-2-yl)methylsulfanyl]-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is UYRQWFHYCGOHIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5OS2/c26-22-16-10-4-6-12-18(16)27-20(28-22)14-32-25-29-23-21(17-11-5-7-13-19(17)33-23)24(31)30(25)15-8-2-1-3-9-15/h1-4,6,8-10,12H,5,7,11,13-14H2,(H2,26,27,28).
What are the key properties of 2-[(4-aminoquinazolin-2-yl)methylsulfanyl]-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-[(4-aminoquinazolin-2-yl)methylsulfanyl]-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 471.61 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-aminoquinazolin-2-yl)methylsulfanyl]-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 46648022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).