ethyl 2-[3-[6-(furan-2-ylmethylamino)-6-oxohexyl]-4-oxoquinazolin-2-yl]sulfanylacetate

C23H27N3O5S — CID 3245433

IUPACethyl 2-[3-[6-(furan-2-ylmethylamino)-6-oxohexyl]-4-oxoquinazolin-2-yl]sulfanylacetate
SMILESCCOC(=O)CSc1nc2ccccc2c(=O)n1CCCCCC(=O)NCc1ccco1
InChIInChI=1S/C23H27N3O5S/c1-2-30-21(28)16-32-23-25-19-11-6-5-10-18(19)22(29)26(23)13-7-3-4-12-20(27)24-15-17-9-8-14-31-17/h5-6,8-11,14H,2-4,7,12-13,15-16H2,1H3,(H,24,27)
InChIKeyLBWNQMXPCLRBGK-UHFFFAOYSA-N
MW457.55 g/mol
LogP3.52
Rot. Bonds12

About ethyl 2-[3-[6-(furan-2-ylmethylamino)-6-oxohexyl]-4-oxoquinazolin-2-yl]sulfanylacetate

ethyl 2-[3-[6-(furan-2-ylmethylamino)-6-oxohexyl]-4-oxoquinazolin-2-yl]sulfanylacetate (PubChem CID 3245433) has the molecular formula C23H27N3O5S and a molecular weight of 457.55 g/mol. Its IUPAC name is ethyl 2-[3-[6-(furan-2-ylmethylamino)-6-oxohexyl]-4-oxoquinazolin-2-yl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[3-[6-(furan-2-ylmethylamino)-6-oxohexyl]-4-oxoquinazolin-2-yl]sulfanylacetate
PubChem CID3245433
Molecular FormulaC23H27N3O5S
Molecular Weight457.55 g/mol
Exact Mass457.17
IUPAC Nameethyl 2-[3-[6-(furan-2-ylmethylamino)-6-oxohexyl]-4-oxoquinazolin-2-yl]sulfanylacetate
SMILESCCOC(=O)CSc1nc2ccccc2c(=O)n1CCCCCC(=O)NCc1ccco1
InChIInChI=1S/C23H27N3O5S/c1-2-30-21(28)16-32-23-25-19-11-6-5-10-18(19)22(29)26(23)13-7-3-4-12-20(27)24-15-17-9-8-14-31-17/h5-6,8-11,14H,2-4,7,12-13,15-16H2,1H3,(H,24,27)
InChIKeyLBWNQMXPCLRBGK-UHFFFAOYSA-N
XLogP3.52
TPSA103.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[6-(furan-2-ylmethylamino)-6-oxohexyl]-4-oxoquinazolin-2-yl]sulfanylacetate?
The IUPAC name of ethyl 2-[3-[6-(furan-2-ylmethylamino)-6-oxohexyl]-4-oxoquinazolin-2-yl]sulfanylacetate (CID 3245433) is ethyl 2-[3-[6-(furan-2-ylmethylamino)-6-oxohexyl]-4-oxoquinazolin-2-yl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[3-[6-(furan-2-ylmethylamino)-6-oxohexyl]-4-oxoquinazolin-2-yl]sulfanylacetate?
The canonical SMILES for ethyl 2-[3-[6-(furan-2-ylmethylamino)-6-oxohexyl]-4-oxoquinazolin-2-yl]sulfanylacetate is CCOC(=O)CSc1nc2ccccc2c(=O)n1CCCCCC(=O)NCc1ccco1.
What is the InChIKey of ethyl 2-[3-[6-(furan-2-ylmethylamino)-6-oxohexyl]-4-oxoquinazolin-2-yl]sulfanylacetate?
The InChIKey is LBWNQMXPCLRBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5S/c1-2-30-21(28)16-32-23-25-19-11-6-5-10-18(19)22(29)26(23)13-7-3-4-12-20(27)24-15-17-9-8-14-31-17/h5-6,8-11,14H,2-4,7,12-13,15-16H2,1H3,(H,24,27).
What are the key properties of ethyl 2-[3-[6-(furan-2-ylmethylamino)-6-oxohexyl]-4-oxoquinazolin-2-yl]sulfanylacetate?
ethyl 2-[3-[6-(furan-2-ylmethylamino)-6-oxohexyl]-4-oxoquinazolin-2-yl]sulfanylacetate has a molecular weight of 457.55 g/mol, XLogP of 3.52, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[6-(furan-2-ylmethylamino)-6-oxohexyl]-4-oxoquinazolin-2-yl]sulfanylacetate is sourced from PubChem (CID 3245433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).