[6-(4-chlorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]methyl-methyl-[(3-methylthiophen-2-yl)methyl]azanium

C20H19ClN3OS2+ — CID 135824666

IUPAC[6-(4-chlorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]methyl-methyl-[(3-methylthiophen-2-yl)methyl]azanium
SMILESCc1ccsc1C[NH+](C)Cc1nc2cc(-c3ccc(Cl)cc3)sc2c(=O)[nH]1
InChIInChI=1S/C20H18ClN3OS2/c1-12-7-8-26-17(12)10-24(2)11-18-22-15-9-16(27-19(15)20(25)23-18)13-3-5-14(21)6-4-13/h3-9H,10-11H2,1-2H3,(H,22,23,25)/p+1
InChIKeyYKPLGLOPDDVFNI-UHFFFAOYSA-O
MW416.98 g/mol
LogP3.89
Rot. Bonds5

About [6-(4-chlorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]methyl-methyl-[(3-methylthiophen-2-yl)methyl]azanium

[6-(4-chlorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]methyl-methyl-[(3-methylthiophen-2-yl)methyl]azanium (PubChem CID 135824666) has the molecular formula C20H19ClN3OS2+ and a molecular weight of 416.98 g/mol. Its IUPAC name is [6-(4-chlorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]methyl-methyl-[(3-methylthiophen-2-yl)methyl]azanium.

Molecular Properties

Compound Name[6-(4-chlorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]methyl-methyl-[(3-methylthiophen-2-yl)methyl]azanium
PubChem CID135824666
Molecular FormulaC20H19ClN3OS2+
Molecular Weight416.98 g/mol
Exact Mass416.07
IUPAC Name[6-(4-chlorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]methyl-methyl-[(3-methylthiophen-2-yl)methyl]azanium
SMILESCc1ccsc1C[NH+](C)Cc1nc2cc(-c3ccc(Cl)cc3)sc2c(=O)[nH]1
InChIInChI=1S/C20H18ClN3OS2/c1-12-7-8-26-17(12)10-24(2)11-18-22-15-9-16(27-19(15)20(25)23-18)13-3-5-14(21)6-4-13/h3-9H,10-11H2,1-2H3,(H,22,23,25)/p+1
InChIKeyYKPLGLOPDDVFNI-UHFFFAOYSA-O
XLogP3.89
TPSA50.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.98
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [6-(4-chlorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]methyl-methyl-[(3-methylthiophen-2-yl)methyl]azanium?
The IUPAC name of [6-(4-chlorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]methyl-methyl-[(3-methylthiophen-2-yl)methyl]azanium (CID 135824666) is [6-(4-chlorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]methyl-methyl-[(3-methylthiophen-2-yl)methyl]azanium.
What is the SMILES notation for [6-(4-chlorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]methyl-methyl-[(3-methylthiophen-2-yl)methyl]azanium?
The canonical SMILES for [6-(4-chlorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]methyl-methyl-[(3-methylthiophen-2-yl)methyl]azanium is Cc1ccsc1C[NH+](C)Cc1nc2cc(-c3ccc(Cl)cc3)sc2c(=O)[nH]1.
What is the InChIKey of [6-(4-chlorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]methyl-methyl-[(3-methylthiophen-2-yl)methyl]azanium?
The InChIKey is YKPLGLOPDDVFNI-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H18ClN3OS2/c1-12-7-8-26-17(12)10-24(2)11-18-22-15-9-16(27-19(15)20(25)23-18)13-3-5-14(21)6-4-13/h3-9H,10-11H2,1-2H3,(H,22,23,25)/p+1.
What are the key properties of [6-(4-chlorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]methyl-methyl-[(3-methylthiophen-2-yl)methyl]azanium?
[6-(4-chlorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]methyl-methyl-[(3-methylthiophen-2-yl)methyl]azanium has a molecular weight of 416.98 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-chlorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]methyl-methyl-[(3-methylthiophen-2-yl)methyl]azanium is sourced from PubChem (CID 135824666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).