6,7-diethoxy-3-[2-[(2R)-2-ethylpiperidin-1-yl]ethyl]-2-sulfanylidene-1H-quinazolin-4-one

C21H31N3O3S — CID 92694708

IUPAC6,7-diethoxy-3-[2-[(2R)-2-ethylpiperidin-1-yl]ethyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESCCOc1cc2[nH]c(=S)n(CCN3CCCC[C@H]3CC)c(=O)c2cc1OCC
InChIInChI=1S/C21H31N3O3S/c1-4-15-9-7-8-10-23(15)11-12-24-20(25)16-13-18(26-5-2)19(27-6-3)14-17(16)22-21(24)28/h13-15H,4-12H2,1-3H3,(H,22,28)/t15-/m1/s1
InChIKeyDIWHXHHRBNIPKP-OAHLLOKOSA-N
MW405.56 g/mol
LogP4.12
Rot. Bonds8

About 6,7-diethoxy-3-[2-[(2R)-2-ethylpiperidin-1-yl]ethyl]-2-sulfanylidene-1H-quinazolin-4-one

6,7-diethoxy-3-[2-[(2R)-2-ethylpiperidin-1-yl]ethyl]-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 92694708) has the molecular formula C21H31N3O3S and a molecular weight of 405.56 g/mol. Its IUPAC name is 6,7-diethoxy-3-[2-[(2R)-2-ethylpiperidin-1-yl]ethyl]-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name6,7-diethoxy-3-[2-[(2R)-2-ethylpiperidin-1-yl]ethyl]-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID92694708
Molecular FormulaC21H31N3O3S
Molecular Weight405.56 g/mol
Exact Mass405.21
IUPAC Name6,7-diethoxy-3-[2-[(2R)-2-ethylpiperidin-1-yl]ethyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESCCOc1cc2[nH]c(=S)n(CCN3CCCC[C@H]3CC)c(=O)c2cc1OCC
InChIInChI=1S/C21H31N3O3S/c1-4-15-9-7-8-10-23(15)11-12-24-20(25)16-13-18(26-5-2)19(27-6-3)14-17(16)22-21(24)28/h13-15H,4-12H2,1-3H3,(H,22,28)/t15-/m1/s1
InChIKeyDIWHXHHRBNIPKP-OAHLLOKOSA-N
XLogP4.12
TPSA59.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.56
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,7-diethoxy-3-[2-[(2R)-2-ethylpiperidin-1-yl]ethyl]-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 6,7-diethoxy-3-[2-[(2R)-2-ethylpiperidin-1-yl]ethyl]-2-sulfanylidene-1H-quinazolin-4-one (CID 92694708) is 6,7-diethoxy-3-[2-[(2R)-2-ethylpiperidin-1-yl]ethyl]-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 6,7-diethoxy-3-[2-[(2R)-2-ethylpiperidin-1-yl]ethyl]-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 6,7-diethoxy-3-[2-[(2R)-2-ethylpiperidin-1-yl]ethyl]-2-sulfanylidene-1H-quinazolin-4-one is CCOc1cc2[nH]c(=S)n(CCN3CCCC[C@H]3CC)c(=O)c2cc1OCC.
What is the InChIKey of 6,7-diethoxy-3-[2-[(2R)-2-ethylpiperidin-1-yl]ethyl]-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is DIWHXHHRBNIPKP-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H31N3O3S/c1-4-15-9-7-8-10-23(15)11-12-24-20(25)16-13-18(26-5-2)19(27-6-3)14-17(16)22-21(24)28/h13-15H,4-12H2,1-3H3,(H,22,28)/t15-/m1/s1.
What are the key properties of 6,7-diethoxy-3-[2-[(2R)-2-ethylpiperidin-1-yl]ethyl]-2-sulfanylidene-1H-quinazolin-4-one?
6,7-diethoxy-3-[2-[(2R)-2-ethylpiperidin-1-yl]ethyl]-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 405.56 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-diethoxy-3-[2-[(2R)-2-ethylpiperidin-1-yl]ethyl]-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 92694708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).