ethyl 5-acetyl-2-[[2-(8-ethyl-2-phenylquinazolin-4-yl)sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate

C28H27N3O4S2 — CID 3166174

IUPACethyl 5-acetyl-2-[[2-(8-ethyl-2-phenylquinazolin-4-yl)sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nc(-c3ccccc3)nc3c(CC)cccc23)sc(C(C)=O)c1C
InChIInChI=1S/C28H27N3O4S2/c1-5-18-13-10-14-20-23(18)30-25(19-11-8-7-9-12-19)31-26(20)36-15-21(33)29-27-22(28(34)35-6-2)16(3)24(37-27)17(4)32/h7-14H,5-6,15H2,1-4H3,(H,29,33)
InChIKeyGKBFPASIJAIHDO-UHFFFAOYSA-N
MW533.68 g/mol
LogP6.34
Rot. Bonds9

About ethyl 5-acetyl-2-[[2-(8-ethyl-2-phenylquinazolin-4-yl)sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate

ethyl 5-acetyl-2-[[2-(8-ethyl-2-phenylquinazolin-4-yl)sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate (PubChem CID 3166174) has the molecular formula C28H27N3O4S2 and a molecular weight of 533.68 g/mol. Its IUPAC name is ethyl 5-acetyl-2-[[2-(8-ethyl-2-phenylquinazolin-4-yl)sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-2-[[2-(8-ethyl-2-phenylquinazolin-4-yl)sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate
PubChem CID3166174
Molecular FormulaC28H27N3O4S2
Molecular Weight533.68 g/mol
Exact Mass533.14
IUPAC Nameethyl 5-acetyl-2-[[2-(8-ethyl-2-phenylquinazolin-4-yl)sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nc(-c3ccccc3)nc3c(CC)cccc23)sc(C(C)=O)c1C
InChIInChI=1S/C28H27N3O4S2/c1-5-18-13-10-14-20-23(18)30-25(19-11-8-7-9-12-19)31-26(20)36-15-21(33)29-27-22(28(34)35-6-2)16(3)24(37-27)17(4)32/h7-14H,5-6,15H2,1-4H3,(H,29,33)
InChIKeyGKBFPASIJAIHDO-UHFFFAOYSA-N
XLogP6.34
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.68
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 5-acetyl-2-[[2-(8-ethyl-2-phenylquinazolin-4-yl)sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[2-(8-ethyl-2-phenylquinazolin-4-yl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 3166172
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CID 45134660
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CID 2574257
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CID 994841
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CID 1376783
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CID 1185690
ethyl 5-acetyl-2-[[2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 2639417
ethyl 5-acetyl-2-[[2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 126391169
ethyl 5-acetyl-4-methyl-2-[[2-[[(1R)-1-phenylethyl]amino]acetyl]amino]thiophene-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-2-[[2-(8-ethyl-2-phenylquinazolin-4-yl)sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 5-acetyl-2-[[2-(8-ethyl-2-phenylquinazolin-4-yl)sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate (CID 3166174) is ethyl 5-acetyl-2-[[2-(8-ethyl-2-phenylquinazolin-4-yl)sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-2-[[2-(8-ethyl-2-phenylquinazolin-4-yl)sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 5-acetyl-2-[[2-(8-ethyl-2-phenylquinazolin-4-yl)sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2nc(-c3ccccc3)nc3c(CC)cccc23)sc(C(C)=O)c1C.
What is the InChIKey of ethyl 5-acetyl-2-[[2-(8-ethyl-2-phenylquinazolin-4-yl)sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate?
The InChIKey is GKBFPASIJAIHDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O4S2/c1-5-18-13-10-14-20-23(18)30-25(19-11-8-7-9-12-19)31-26(20)36-15-21(33)29-27-22(28(34)35-6-2)16(3)24(37-27)17(4)32/h7-14H,5-6,15H2,1-4H3,(H,29,33).
What are the key properties of ethyl 5-acetyl-2-[[2-(8-ethyl-2-phenylquinazolin-4-yl)sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate?
ethyl 5-acetyl-2-[[2-(8-ethyl-2-phenylquinazolin-4-yl)sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate has a molecular weight of 533.68 g/mol, XLogP of 6.34, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-2-[[2-(8-ethyl-2-phenylquinazolin-4-yl)sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 3166174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).