2-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-3-propan-2-ylquinazolin-4-one

C23H25N5OS2 — CID 46658488

IUPAC2-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-3-propan-2-ylquinazolin-4-one
SMILESCC1CCc2c(sc3nc(CSc4nc5ccccc5c(=O)n4C(C)C)nc(N)c23)C1
InChIInChI=1S/C23H25N5OS2/c1-12(2)28-22(29)14-6-4-5-7-16(14)25-23(28)30-11-18-26-20(24)19-15-9-8-13(3)10-17(15)31-21(19)27-18/h4-7,12-13H,8-11H2,1-3H3,(H2,24,26,27)
InChIKeyDJNSGUZKWCTLPN-UHFFFAOYSA-N
MW451.62 g/mol
LogP4.98
Rot. Bonds4

About 2-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-3-propan-2-ylquinazolin-4-one

2-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-3-propan-2-ylquinazolin-4-one (PubChem CID 46658488) has the molecular formula C23H25N5OS2 and a molecular weight of 451.62 g/mol. Its IUPAC name is 2-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-3-propan-2-ylquinazolin-4-one.

Molecular Properties

Compound Name2-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-3-propan-2-ylquinazolin-4-one
PubChem CID46658488
Molecular FormulaC23H25N5OS2
Molecular Weight451.62 g/mol
Exact Mass451.15
IUPAC Name2-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-3-propan-2-ylquinazolin-4-one
SMILESCC1CCc2c(sc3nc(CSc4nc5ccccc5c(=O)n4C(C)C)nc(N)c23)C1
InChIInChI=1S/C23H25N5OS2/c1-12(2)28-22(29)14-6-4-5-7-16(14)25-23(28)30-11-18-26-20(24)19-15-9-8-13(3)10-17(15)31-21(19)27-18/h4-7,12-13H,8-11H2,1-3H3,(H2,24,26,27)
InChIKeyDJNSGUZKWCTLPN-UHFFFAOYSA-N
XLogP4.98
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.62
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-3-propan-2-ylquinazolin-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-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 55458900
7-methyl-2-[(3-methyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4287435
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
2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-propan-2-ylquinazolin-4-one
CID 60564006
(7S)-3,7-dimethyl-2-[(3-methylquinoxalin-2-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1250028
2-[(4-aminoquinazolin-2-yl)methylsulfanyl]-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 46648022
7-methyl-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 55458902
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
7-methyl-2-(3-methylbutylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 2909486
(6S)-2-benzylsulfanyl-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 911977
3-[5-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-N-(2-chlorophenyl)benzenesulfonamide
CID 167959725
(2R)-1-[[(7R)-4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propan-2-ol
CID 709947

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-3-propan-2-ylquinazolin-4-one?
The IUPAC name of 2-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-3-propan-2-ylquinazolin-4-one (CID 46658488) is 2-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-3-propan-2-ylquinazolin-4-one.
What is the SMILES notation for 2-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-3-propan-2-ylquinazolin-4-one?
The canonical SMILES for 2-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-3-propan-2-ylquinazolin-4-one is CC1CCc2c(sc3nc(CSc4nc5ccccc5c(=O)n4C(C)C)nc(N)c23)C1.
What is the InChIKey of 2-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-3-propan-2-ylquinazolin-4-one?
The InChIKey is DJNSGUZKWCTLPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5OS2/c1-12(2)28-22(29)14-6-4-5-7-16(14)25-23(28)30-11-18-26-20(24)19-15-9-8-13(3)10-17(15)31-21(19)27-18/h4-7,12-13H,8-11H2,1-3H3,(H2,24,26,27).
What are the key properties of 2-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-3-propan-2-ylquinazolin-4-one?
2-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-3-propan-2-ylquinazolin-4-one has a molecular weight of 451.62 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-3-propan-2-ylquinazolin-4-one is sourced from PubChem (CID 46658488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).