[(R)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]-[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]azanium

C25H28N3OS+ — CID 135751587

IUPAC[(R)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]-[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]azanium
SMILESCC(C)Cc1ccc([C@@H]([NH2+][C@H](C)c2nc3ccccc3c(=O)[nH]2)c2cccs2)cc1
InChIInChI=1S/C25H27N3OS/c1-16(2)15-18-10-12-19(13-11-18)23(22-9-6-14-30-22)26-17(3)24-27-21-8-5-4-7-20(21)25(29)28-24/h4-14,16-17,23,26H,15H2,1-3H3,(H,27,28,29)/p+1/t17-,23-/m1/s1
InChIKeyUZQIUSNVAMZNGN-UZUQRXQVSA-O
MW418.59 g/mol
LogP4.60
Rot. Bonds7

About [(R)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]-[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]azanium

[(R)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]-[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]azanium (PubChem CID 135751587) has the molecular formula C25H28N3OS+ and a molecular weight of 418.59 g/mol. Its IUPAC name is [(R)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]-[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]azanium.

Molecular Properties

Compound Name[(R)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]-[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]azanium
PubChem CID135751587
Molecular FormulaC25H28N3OS+
Molecular Weight418.59 g/mol
Exact Mass418.19
IUPAC Name[(R)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]-[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]azanium
SMILESCC(C)Cc1ccc([C@@H]([NH2+][C@H](C)c2nc3ccccc3c(=O)[nH]2)c2cccs2)cc1
InChIInChI=1S/C25H27N3OS/c1-16(2)15-18-10-12-19(13-11-18)23(22-9-6-14-30-22)26-17(3)24-27-21-8-5-4-7-20(21)25(29)28-24/h4-14,16-17,23,26H,15H2,1-3H3,(H,27,28,29)/p+1/t17-,23-/m1/s1
InChIKeyUZQIUSNVAMZNGN-UZUQRXQVSA-O
XLogP4.60
TPSA62.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.59
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(R)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]-[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]azanium with MolForge

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Related Compounds

[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]azanium
CID 135751149
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 135722504
[(R)-(4-methylphenyl)-phenylmethyl]-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]azanium
CID 135809535
[(R)-(4-methoxyphenyl)-phenylmethyl]-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]azanium
CID 135677079
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]-[(1S)-1-phenylethyl]azanium
CID 135612853
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]-[(1R)-1-phenylethyl]azanium
CID 135612855
[(1R)-1-(4-ethylphenyl)-2-methylpropyl]-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]azanium
CID 135751447
2-[(1S)-1-[[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]amino]ethyl]-3H-quinazolin-4-one
CID 135751150
[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135722510
[(S)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]azanium
CID 9126343
2-[(1S)-1-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl]-3H-quinazolin-4-one
CID 135722505
[(1R)-1-naphthalen-1-ylethyl]-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]azanium
CID 135809561

Frequently Asked Questions

What is the IUPAC name of [(R)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]-[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]azanium?
The IUPAC name of [(R)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]-[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]azanium (CID 135751587) is [(R)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]-[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]azanium.
What is the SMILES notation for [(R)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]-[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]azanium?
The canonical SMILES for [(R)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]-[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]azanium is CC(C)Cc1ccc([C@@H]([NH2+][C@H](C)c2nc3ccccc3c(=O)[nH]2)c2cccs2)cc1.
What is the InChIKey of [(R)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]-[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]azanium?
The InChIKey is UZQIUSNVAMZNGN-UZUQRXQVSA-O. The full InChI is InChI=1S/C25H27N3OS/c1-16(2)15-18-10-12-19(13-11-18)23(22-9-6-14-30-22)26-17(3)24-27-21-8-5-4-7-20(21)25(29)28-24/h4-14,16-17,23,26H,15H2,1-3H3,(H,27,28,29)/p+1/t17-,23-/m1/s1.
What are the key properties of [(R)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]-[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]azanium?
[(R)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]-[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]azanium has a molecular weight of 418.59 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(R)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]-[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]azanium is sourced from PubChem (CID 135751587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).