2-[(1S)-1-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]ethyl]-3H-quinazolin-4-one

C18H19N3OS — CID 137048409

IUPAC2-[(1S)-1-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]ethyl]-3H-quinazolin-4-one
SMILESC[C@@H](c1nc2ccccc2c(=O)[nH]1)N1CCC[C@H]1c1ccsc1
InChIInChI=1S/C18H19N3OS/c1-12(21-9-4-7-16(21)13-8-10-23-11-13)17-19-15-6-3-2-5-14(15)18(22)20-17/h2-3,5-6,8,10-12,16H,4,7,9H2,1H3,(H,19,20,22)/t12-,16-/m0/s1
InChIKeyHXWMAALAZFAZQD-LRDDRELGSA-N
MW325.44 g/mol
LogP3.88
Rot. Bonds3

About 2-[(1S)-1-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]ethyl]-3H-quinazolin-4-one

2-[(1S)-1-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]ethyl]-3H-quinazolin-4-one (PubChem CID 137048409) has the molecular formula C18H19N3OS and a molecular weight of 325.44 g/mol. Its IUPAC name is 2-[(1S)-1-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]ethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]ethyl]-3H-quinazolin-4-one
PubChem CID137048409
Molecular FormulaC18H19N3OS
Molecular Weight325.44 g/mol
Exact Mass325.12
IUPAC Name2-[(1S)-1-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]ethyl]-3H-quinazolin-4-one
SMILESC[C@@H](c1nc2ccccc2c(=O)[nH]1)N1CCC[C@H]1c1ccsc1
InChIInChI=1S/C18H19N3OS/c1-12(21-9-4-7-16(21)13-8-10-23-11-13)17-19-15-6-3-2-5-14(15)18(22)20-17/h2-3,5-6,8,10-12,16H,4,7,9H2,1H3,(H,19,20,22)/t12-,16-/m0/s1
InChIKeyHXWMAALAZFAZQD-LRDDRELGSA-N
XLogP3.88
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]ethyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(1S)-1-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]ethyl]-3H-quinazolin-4-one (CID 137048409) is 2-[(1S)-1-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]ethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(1S)-1-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]ethyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(1S)-1-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]ethyl]-3H-quinazolin-4-one is C[C@@H](c1nc2ccccc2c(=O)[nH]1)N1CCC[C@H]1c1ccsc1.
What is the InChIKey of 2-[(1S)-1-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]ethyl]-3H-quinazolin-4-one?
The InChIKey is HXWMAALAZFAZQD-LRDDRELGSA-N. The full InChI is InChI=1S/C18H19N3OS/c1-12(21-9-4-7-16(21)13-8-10-23-11-13)17-19-15-6-3-2-5-14(15)18(22)20-17/h2-3,5-6,8,10-12,16H,4,7,9H2,1H3,(H,19,20,22)/t12-,16-/m0/s1.
What are the key properties of 2-[(1S)-1-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]ethyl]-3H-quinazolin-4-one?
2-[(1S)-1-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]ethyl]-3H-quinazolin-4-one has a molecular weight of 325.44 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]ethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 137048409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).