[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 5-nitro-1-benzothiophene-2-carboxylate

C19H13N3O5S — CID 135588130

IUPAC[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 5-nitro-1-benzothiophene-2-carboxylate
SMILESC[C@H](OC(=O)c1cc2cc([N+](=O)[O-])ccc2s1)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C19H13N3O5S/c1-10(17-20-14-5-3-2-4-13(14)18(23)21-17)27-19(24)16-9-11-8-12(22(25)26)6-7-15(11)28-16/h2-10H,1H3,(H,20,21,23)/t10-/m0/s1
InChIKeyUPMAHORFSYLQRQ-JTQLQIEISA-N
MW395.40 g/mol
LogP3.96
Rot. Bonds4

About [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 5-nitro-1-benzothiophene-2-carboxylate

[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 5-nitro-1-benzothiophene-2-carboxylate (PubChem CID 135588130) has the molecular formula C19H13N3O5S and a molecular weight of 395.40 g/mol. Its IUPAC name is [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 5-nitro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 5-nitro-1-benzothiophene-2-carboxylate
PubChem CID135588130
Molecular FormulaC19H13N3O5S
Molecular Weight395.40 g/mol
Exact Mass395.06
IUPAC Name[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 5-nitro-1-benzothiophene-2-carboxylate
SMILESC[C@H](OC(=O)c1cc2cc([N+](=O)[O-])ccc2s1)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C19H13N3O5S/c1-10(17-20-14-5-3-2-4-13(14)18(23)21-17)27-19(24)16-9-11-8-12(22(25)26)6-7-15(11)28-16/h2-10H,1H3,(H,20,21,23)/t10-/m0/s1
InChIKeyUPMAHORFSYLQRQ-JTQLQIEISA-N
XLogP3.96
TPSA115.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.40
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 5-nitro-1-benzothiophene-2-carboxylate?
The IUPAC name of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 5-nitro-1-benzothiophene-2-carboxylate (CID 135588130) is [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 5-nitro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 5-nitro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 5-nitro-1-benzothiophene-2-carboxylate is C[C@H](OC(=O)c1cc2cc([N+](=O)[O-])ccc2s1)c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 5-nitro-1-benzothiophene-2-carboxylate?
The InChIKey is UPMAHORFSYLQRQ-JTQLQIEISA-N. The full InChI is InChI=1S/C19H13N3O5S/c1-10(17-20-14-5-3-2-4-13(14)18(23)21-17)27-19(24)16-9-11-8-12(22(25)26)6-7-15(11)28-16/h2-10H,1H3,(H,20,21,23)/t10-/m0/s1.
What are the key properties of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 5-nitro-1-benzothiophene-2-carboxylate?
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 5-nitro-1-benzothiophene-2-carboxylate has a molecular weight of 395.40 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 5-nitro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 135588130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).