(5-chlorothiophen-2-yl)methyl-methyl-[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]azanium

C16H17ClN3OS+ — CID 135811804

IUPAC(5-chlorothiophen-2-yl)methyl-methyl-[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]azanium
SMILESC[C@H](c1nc2ccccc2c(=O)[nH]1)[NH+](C)Cc1ccc(Cl)s1
InChIInChI=1S/C16H16ClN3OS/c1-10(20(2)9-11-7-8-14(17)22-11)15-18-13-6-4-3-5-12(13)16(21)19-15/h3-8,10H,9H2,1-2H3,(H,18,19,21)/p+1/t10-/m1/s1
InChIKeyCQUHLZURXIFITO-SNVBAGLBSA-O
MW334.85 g/mol
LogP2.41
Rot. Bonds4

About (5-chlorothiophen-2-yl)methyl-methyl-[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]azanium

(5-chlorothiophen-2-yl)methyl-methyl-[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]azanium (PubChem CID 135811804) has the molecular formula C16H17ClN3OS+ and a molecular weight of 334.85 g/mol. Its IUPAC name is (5-chlorothiophen-2-yl)methyl-methyl-[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]azanium.

Molecular Properties

Compound Name(5-chlorothiophen-2-yl)methyl-methyl-[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]azanium
PubChem CID135811804
Molecular FormulaC16H17ClN3OS+
Molecular Weight334.85 g/mol
Exact Mass334.08
IUPAC Name(5-chlorothiophen-2-yl)methyl-methyl-[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]azanium
SMILESC[C@H](c1nc2ccccc2c(=O)[nH]1)[NH+](C)Cc1ccc(Cl)s1
InChIInChI=1S/C16H16ClN3OS/c1-10(20(2)9-11-7-8-14(17)22-11)15-18-13-6-4-3-5-12(13)16(21)19-15/h3-8,10H,9H2,1-2H3,(H,18,19,21)/p+1/t10-/m1/s1
InChIKeyCQUHLZURXIFITO-SNVBAGLBSA-O
XLogP2.41
TPSA50.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.85
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5-chlorothiophen-2-yl)methyl-methyl-[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]azanium?
The IUPAC name of (5-chlorothiophen-2-yl)methyl-methyl-[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]azanium (CID 135811804) is (5-chlorothiophen-2-yl)methyl-methyl-[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]azanium.
What is the SMILES notation for (5-chlorothiophen-2-yl)methyl-methyl-[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]azanium?
The canonical SMILES for (5-chlorothiophen-2-yl)methyl-methyl-[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]azanium is C[C@H](c1nc2ccccc2c(=O)[nH]1)[NH+](C)Cc1ccc(Cl)s1.
What is the InChIKey of (5-chlorothiophen-2-yl)methyl-methyl-[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]azanium?
The InChIKey is CQUHLZURXIFITO-SNVBAGLBSA-O. The full InChI is InChI=1S/C16H16ClN3OS/c1-10(20(2)9-11-7-8-14(17)22-11)15-18-13-6-4-3-5-12(13)16(21)19-15/h3-8,10H,9H2,1-2H3,(H,18,19,21)/p+1/t10-/m1/s1.
What are the key properties of (5-chlorothiophen-2-yl)methyl-methyl-[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]azanium?
(5-chlorothiophen-2-yl)methyl-methyl-[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]azanium has a molecular weight of 334.85 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chlorothiophen-2-yl)methyl-methyl-[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]azanium is sourced from PubChem (CID 135811804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).