ethyl 5-acetyl-2-[[2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate

C26H22FN3O5S2 — CID 2431073

IUPACethyl 5-acetyl-2-[[2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)sc(C(C)=O)c1C
InChIInChI=1S/C26H22FN3O5S2/c1-4-35-25(34)21-14(2)22(15(3)31)37-23(21)29-20(32)13-36-26-28-19-8-6-5-7-18(19)24(33)30(26)17-11-9-16(27)10-12-17/h5-12H,4,13H2,1-3H3,(H,29,32)
InChIKeyQZQPPBCDWDSXNA-UHFFFAOYSA-N
MW539.61 g/mol
LogP5.00
Rot. Bonds8

About ethyl 5-acetyl-2-[[2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate

ethyl 5-acetyl-2-[[2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate (PubChem CID 2431073) has the molecular formula C26H22FN3O5S2 and a molecular weight of 539.61 g/mol. Its IUPAC name is ethyl 5-acetyl-2-[[2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-2-[[2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate
PubChem CID2431073
Molecular FormulaC26H22FN3O5S2
Molecular Weight539.61 g/mol
Exact Mass539.10
IUPAC Nameethyl 5-acetyl-2-[[2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)sc(C(C)=O)c1C
InChIInChI=1S/C26H22FN3O5S2/c1-4-35-25(34)21-14(2)22(15(3)31)37-23(21)29-20(32)13-36-26-28-19-8-6-5-7-18(19)24(33)30(26)17-11-9-16(27)10-12-17/h5-12H,4,13H2,1-3H3,(H,29,32)
InChIKeyQZQPPBCDWDSXNA-UHFFFAOYSA-N
XLogP5.00
TPSA107.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.61
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-2-[[2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 5-acetyl-2-[[2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate (CID 2431073) is ethyl 5-acetyl-2-[[2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-2-[[2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 5-acetyl-2-[[2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)sc(C(C)=O)c1C.
What is the InChIKey of ethyl 5-acetyl-2-[[2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate?
The InChIKey is QZQPPBCDWDSXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O5S2/c1-4-35-25(34)21-14(2)22(15(3)31)37-23(21)29-20(32)13-36-26-28-19-8-6-5-7-18(19)24(33)30(26)17-11-9-16(27)10-12-17/h5-12H,4,13H2,1-3H3,(H,29,32).
What are the key properties of ethyl 5-acetyl-2-[[2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate?
ethyl 5-acetyl-2-[[2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate has a molecular weight of 539.61 g/mol, XLogP of 5.00, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-2-[[2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 2431073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).