[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]azanium

C23H24N3OS+ — CID 135751149

IUPAC[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]azanium
SMILESCCc1ccc([C@H]([NH2+][C@@H](C)c2nc3ccccc3c(=O)[nH]2)c2cccs2)cc1
InChIInChI=1S/C23H23N3OS/c1-3-16-10-12-17(13-11-16)21(20-9-6-14-28-20)24-15(2)22-25-19-8-5-4-7-18(19)23(27)26-22/h4-15,21,24H,3H2,1-2H3,(H,25,26,27)/p+1/t15-,21-/m0/s1
InChIKeyJHNVADORRXPTIT-BTYIYWSLSA-O
MW390.53 g/mol
LogP3.96
Rot. Bonds6

About [(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]azanium

[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]azanium (PubChem CID 135751149) has the molecular formula C23H24N3OS+ and a molecular weight of 390.53 g/mol. Its IUPAC name is [(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]azanium.

Molecular Properties

Compound Name[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]azanium
PubChem CID135751149
Molecular FormulaC23H24N3OS+
Molecular Weight390.53 g/mol
Exact Mass390.16
IUPAC Name[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]azanium
SMILESCCc1ccc([C@H]([NH2+][C@@H](C)c2nc3ccccc3c(=O)[nH]2)c2cccs2)cc1
InChIInChI=1S/C23H23N3OS/c1-3-16-10-12-17(13-11-16)21(20-9-6-14-28-20)24-15(2)22-25-19-8-5-4-7-18(19)23(27)26-22/h4-15,21,24H,3H2,1-2H3,(H,25,26,27)/p+1/t15-,21-/m0/s1
InChIKeyJHNVADORRXPTIT-BTYIYWSLSA-O
XLogP3.96
TPSA62.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

[(R)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]-[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]azanium
CID 135751587
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 135722504
[(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)-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
[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135722510
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
[(1S)-1-(furan-2-yl)ethyl]-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]azanium
CID 135751350

Frequently Asked Questions

What is the IUPAC name of [(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]azanium?
The IUPAC name of [(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]azanium (CID 135751149) is [(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]azanium.
What is the SMILES notation for [(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]azanium?
The canonical SMILES for [(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]azanium is CCc1ccc([C@H]([NH2+][C@@H](C)c2nc3ccccc3c(=O)[nH]2)c2cccs2)cc1.
What is the InChIKey of [(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]azanium?
The InChIKey is JHNVADORRXPTIT-BTYIYWSLSA-O. The full InChI is InChI=1S/C23H23N3OS/c1-3-16-10-12-17(13-11-16)21(20-9-6-14-28-20)24-15(2)22-25-19-8-5-4-7-18(19)23(27)26-22/h4-15,21,24H,3H2,1-2H3,(H,25,26,27)/p+1/t15-,21-/m0/s1.
What are the key properties of [(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]azanium?
[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]azanium has a molecular weight of 390.53 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]azanium is sourced from PubChem (CID 135751149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).