About tert-butyl formate;ethane;3-ethyl-2-(1-oxo-1-pyrrolidin-1-ylpentan-2-yl)sulfanylbenzo[g]quinazolin-4-one
tert-butyl formate;ethane;3-ethyl-2-(1-oxo-1-pyrrolidin-1-ylpentan-2-yl)sulfanylbenzo[g]quinazolin-4-one (PubChem CID 177054321) has the molecular formula C30H43N3O4S
and a molecular weight of 541.76 g/mol. Its IUPAC name is tert-butyl formate;ethane;3-ethyl-2-(1-oxo-1-pyrrolidin-1-ylpentan-2-yl)sulfanylbenzo[g]quinazolin-4-one.
Molecular Properties
| Compound Name | tert-butyl formate;ethane;3-ethyl-2-(1-oxo-1-pyrrolidin-1-ylpentan-2-yl)sulfanylbenzo[g]quinazolin-4-one |
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| PubChem CID | 177054321 |
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| Molecular Formula | C30H43N3O4S |
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| Molecular Weight | 541.76 g/mol |
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| Exact Mass | 541.30 |
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| IUPAC Name | tert-butyl formate;ethane;3-ethyl-2-(1-oxo-1-pyrrolidin-1-ylpentan-2-yl)sulfanylbenzo[g]quinazolin-4-one |
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| SMILES | CC.CC(C)(C)OC=O.CCCC(Sc1nc2cc3ccccc3cc2c(=O)n1CC)C(=O)N1CCCC1 |
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| InChI | InChI=1S/C23H27N3O2S.C5H10O2.C2H6/c1-3-9-20(22(28)25-12-7-8-13-25)29-23-24-19-15-17-11-6-5-10-16(17)14-18(19)21(27)26(23)4-2;1-5(2,3)7-4-6;1-2/h5-6,10-11,14-15,20H,3-4,7-9,12-13H2,1-2H3;4H,1-3H3;1-2H3 |
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| InChIKey | MZFIWTLKZVILOC-UHFFFAOYSA-N |
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| XLogP | 6.44 |
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| TPSA | 81.50 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 541.76 |
| LogP ≤ 5 | 6.44 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl formate;ethane;3-ethyl-2-(1-oxo-1-pyrrolidin-1-ylpentan-2-yl)sulfanylbenzo[g]quinazolin-4-one?
The IUPAC name of tert-butyl formate;ethane;3-ethyl-2-(1-oxo-1-pyrrolidin-1-ylpentan-2-yl)sulfanylbenzo[g]quinazolin-4-one (CID 177054321) is tert-butyl formate;ethane;3-ethyl-2-(1-oxo-1-pyrrolidin-1-ylpentan-2-yl)sulfanylbenzo[g]quinazolin-4-one.
What is the SMILES notation for tert-butyl formate;ethane;3-ethyl-2-(1-oxo-1-pyrrolidin-1-ylpentan-2-yl)sulfanylbenzo[g]quinazolin-4-one?
The canonical SMILES for tert-butyl formate;ethane;3-ethyl-2-(1-oxo-1-pyrrolidin-1-ylpentan-2-yl)sulfanylbenzo[g]quinazolin-4-one is CC.CC(C)(C)OC=O.CCCC(Sc1nc2cc3ccccc3cc2c(=O)n1CC)C(=O)N1CCCC1.
What is the InChIKey of tert-butyl formate;ethane;3-ethyl-2-(1-oxo-1-pyrrolidin-1-ylpentan-2-yl)sulfanylbenzo[g]quinazolin-4-one?
The InChIKey is MZFIWTLKZVILOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2S.C5H10O2.C2H6/c1-3-9-20(22(28)25-12-7-8-13-25)29-23-24-19-15-17-11-6-5-10-16(17)14-18(19)21(27)26(23)4-2;1-5(2,3)7-4-6;1-2/h5-6,10-11,14-15,20H,3-4,7-9,12-13H2,1-2H3;4H,1-3H3;1-2H3.
What are the key properties of tert-butyl formate;ethane;3-ethyl-2-(1-oxo-1-pyrrolidin-1-ylpentan-2-yl)sulfanylbenzo[g]quinazolin-4-one?
tert-butyl formate;ethane;3-ethyl-2-(1-oxo-1-pyrrolidin-1-ylpentan-2-yl)sulfanylbenzo[g]quinazolin-4-one has a molecular weight of 541.76 g/mol, XLogP of 6.44, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;ethane;3-ethyl-2-(1-oxo-1-pyrrolidin-1-ylpentan-2-yl)sulfanylbenzo[g]quinazolin-4-one is sourced from PubChem (CID 177054321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).