2-[(1S)-1-[[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]amino]ethyl]-3H-quinazolin-4-one

C23H23N3OS — CID 135751150

IUPAC2-[(1S)-1-[[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]amino]ethyl]-3H-quinazolin-4-one
SMILESCCc1ccc([C@H](N[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)/t15-,21-/m0/s1
InChIKeyJHNVADORRXPTIT-BTYIYWSLSA-N
MW389.52 g/mol
LogP4.99
Rot. Bonds6

About 2-[(1S)-1-[[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]amino]ethyl]-3H-quinazolin-4-one

2-[(1S)-1-[[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]amino]ethyl]-3H-quinazolin-4-one (PubChem CID 135751150) has the molecular formula C23H23N3OS and a molecular weight of 389.52 g/mol. Its IUPAC name is 2-[(1S)-1-[[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]amino]ethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-[[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]amino]ethyl]-3H-quinazolin-4-one
PubChem CID135751150
Molecular FormulaC23H23N3OS
Molecular Weight389.52 g/mol
Exact Mass389.16
IUPAC Name2-[(1S)-1-[[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]amino]ethyl]-3H-quinazolin-4-one
SMILESCCc1ccc([C@H](N[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)/t15-,21-/m0/s1
InChIKeyJHNVADORRXPTIT-BTYIYWSLSA-N
XLogP4.99
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(1S)-1-[[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]amino]ethyl]-3H-quinazolin-4-one with MolForge

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Related Compounds

2-[(1S)-1-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl]-3H-quinazolin-4-one
CID 135722505
[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]azanium
CID 135751149
2-[(1S)-1-[[(S)-(4-methylphenyl)-phenylmethyl]amino]ethyl]-3H-quinazolin-4-one
CID 135809538
2-[(1S)-1-[[(2R)-butan-2-yl]amino]ethyl]-3H-quinazolin-4-one
CID 135726942
[(R)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]-[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]azanium
CID 135751587
[(1R)-1-(4-ethylphenyl)-2-methylpropyl]-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]azanium
CID 135751447
2-[(1S)-1-[[(1S)-2-methyl-1-(4-propan-2-ylphenyl)propyl]amino]ethyl]-3H-quinazolin-4-one
CID 135751377
2-[(1R)-1-[[(1S)-2-methyl-1-(4-propan-2-ylphenyl)propyl]amino]ethyl]-3H-quinazolin-4-one
CID 135751381
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 135722504
N-[(4-ethylphenyl)-thiophen-2-ylmethyl]-2-(2-methyl-4-oxoquinazolin-3-yl)acetamide
CID 55575513
2-[1-[(1-hydroxy-1-phenylpropan-2-yl)amino]ethyl]-3H-quinazolin-4-one
CID 137303959
2-[1-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]ethyl]-3H-quinazolin-4-one
CID 135846060

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]amino]ethyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(1S)-1-[[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]amino]ethyl]-3H-quinazolin-4-one (CID 135751150) is 2-[(1S)-1-[[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]amino]ethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(1S)-1-[[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]amino]ethyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(1S)-1-[[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]amino]ethyl]-3H-quinazolin-4-one is CCc1ccc([C@H](N[C@@H](C)c2nc3ccccc3c(=O)[nH]2)c2cccs2)cc1.
What is the InChIKey of 2-[(1S)-1-[[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]amino]ethyl]-3H-quinazolin-4-one?
The InChIKey is JHNVADORRXPTIT-BTYIYWSLSA-N. 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)/t15-,21-/m0/s1.
What are the key properties of 2-[(1S)-1-[[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]amino]ethyl]-3H-quinazolin-4-one?
2-[(1S)-1-[[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]amino]ethyl]-3H-quinazolin-4-one has a molecular weight of 389.52 g/mol, XLogP of 4.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]amino]ethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135751150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).