methyl-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium

C22H24N5O2S+ — CID 135785215

IUPACmethyl-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
SMILESC[C@@H]1CCc2c(sc3nc(C[NH+](C)Cc4nc5ccccc5c(=O)[nH]4)[nH]c(=O)c23)C1
InChIInChI=1S/C22H23N5O2S/c1-12-7-8-14-16(9-12)30-22-19(14)21(29)25-18(26-22)11-27(2)10-17-23-15-6-4-3-5-13(15)20(28)24-17/h3-6,12H,7-11H2,1-2H3,(H,23,24,28)(H,25,26,29)/p+1/t12-/m1/s1
InChIKeyZXNUHUGIEVKGFQ-GFCCVEGCSA-O
MW422.53 g/mol
LogP1.56
Rot. Bonds4

About methyl-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium

methyl-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium (PubChem CID 135785215) has the molecular formula C22H24N5O2S+ and a molecular weight of 422.53 g/mol. Its IUPAC name is methyl-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium.

Molecular Properties

Compound Namemethyl-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
PubChem CID135785215
Molecular FormulaC22H24N5O2S+
Molecular Weight422.53 g/mol
Exact Mass422.16
IUPAC Namemethyl-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
SMILESC[C@@H]1CCc2c(sc3nc(C[NH+](C)Cc4nc5ccccc5c(=O)[nH]4)[nH]c(=O)c23)C1
InChIInChI=1S/C22H23N5O2S/c1-12-7-8-14-16(9-12)30-22-19(14)21(29)25-18(26-22)11-27(2)10-17-23-15-6-4-3-5-13(15)20(28)24-17/h3-6,12H,7-11H2,1-2H3,(H,23,24,28)(H,25,26,29)/p+1/t12-/m1/s1
InChIKeyZXNUHUGIEVKGFQ-GFCCVEGCSA-O
XLogP1.56
TPSA95.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium with MolForge

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Related Compounds

methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]azanium
CID 135756692
2-[(benzylamino)methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 46151000
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
[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 25403112
7-methyl-2-(sulfanylmethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 24688636
(7S)-2-(chloromethyl)-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2392383
(7S)-2-(1,3-benzoxazol-2-ylsulfanylmethyl)-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7756425
10-[[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 135432025
2-(hydrazinylmethyl)-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 171364479
(7S)-2-[(2-fluorophenyl)methylsulfanylmethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8928913
(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 2-benzoylbenzoate
CID 3895761
N-methyl-2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methylsulfanyl]-N-phenylacetamide
CID 8928844

Frequently Asked Questions

What is the IUPAC name of methyl-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium?
The IUPAC name of methyl-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium (CID 135785215) is methyl-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium.
What is the SMILES notation for methyl-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium?
The canonical SMILES for methyl-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium is C[C@@H]1CCc2c(sc3nc(C[NH+](C)Cc4nc5ccccc5c(=O)[nH]4)[nH]c(=O)c23)C1.
What is the InChIKey of methyl-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium?
The InChIKey is ZXNUHUGIEVKGFQ-GFCCVEGCSA-O. The full InChI is InChI=1S/C22H23N5O2S/c1-12-7-8-14-16(9-12)30-22-19(14)21(29)25-18(26-22)11-27(2)10-17-23-15-6-4-3-5-13(15)20(28)24-17/h3-6,12H,7-11H2,1-2H3,(H,23,24,28)(H,25,26,29)/p+1/t12-/m1/s1.
What are the key properties of methyl-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium?
methyl-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium has a molecular weight of 422.53 g/mol, XLogP of 1.56, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium is sourced from PubChem (CID 135785215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).