ethyl 5-acetyl-4-methyl-2-[(2-quinazolin-4-ylsulfanylacetyl)amino]thiophene-3-carboxylate

C20H19N3O4S2 — CID 2091218

IUPACethyl 5-acetyl-4-methyl-2-[(2-quinazolin-4-ylsulfanylacetyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2ncnc3ccccc23)sc(C(C)=O)c1C
InChIInChI=1S/C20H19N3O4S2/c1-4-27-20(26)16-11(2)17(12(3)24)29-19(16)23-15(25)9-28-18-13-7-5-6-8-14(13)21-10-22-18/h5-8,10H,4,9H2,1-3H3,(H,23,25)
InChIKeyXJWDCYKDFMEGCX-UHFFFAOYSA-N
MW429.52 g/mol
LogP4.11
Rot. Bonds7

About ethyl 5-acetyl-4-methyl-2-[(2-quinazolin-4-ylsulfanylacetyl)amino]thiophene-3-carboxylate

ethyl 5-acetyl-4-methyl-2-[(2-quinazolin-4-ylsulfanylacetyl)amino]thiophene-3-carboxylate (PubChem CID 2091218) has the molecular formula C20H19N3O4S2 and a molecular weight of 429.52 g/mol. Its IUPAC name is ethyl 5-acetyl-4-methyl-2-[(2-quinazolin-4-ylsulfanylacetyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-4-methyl-2-[(2-quinazolin-4-ylsulfanylacetyl)amino]thiophene-3-carboxylate
PubChem CID2091218
Molecular FormulaC20H19N3O4S2
Molecular Weight429.52 g/mol
Exact Mass429.08
IUPAC Nameethyl 5-acetyl-4-methyl-2-[(2-quinazolin-4-ylsulfanylacetyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2ncnc3ccccc23)sc(C(C)=O)c1C
InChIInChI=1S/C20H19N3O4S2/c1-4-27-20(26)16-11(2)17(12(3)24)29-19(16)23-15(25)9-28-18-13-7-5-6-8-14(13)21-10-22-18/h5-8,10H,4,9H2,1-3H3,(H,23,25)
InChIKeyXJWDCYKDFMEGCX-UHFFFAOYSA-N
XLogP4.11
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-4-methyl-2-[(2-quinazolin-4-ylsulfanylacetyl)amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-acetyl-4-methyl-2-[(2-quinazolin-4-ylsulfanylacetyl)amino]thiophene-3-carboxylate (CID 2091218) is ethyl 5-acetyl-4-methyl-2-[(2-quinazolin-4-ylsulfanylacetyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-4-methyl-2-[(2-quinazolin-4-ylsulfanylacetyl)amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-acetyl-4-methyl-2-[(2-quinazolin-4-ylsulfanylacetyl)amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2ncnc3ccccc23)sc(C(C)=O)c1C.
What is the InChIKey of ethyl 5-acetyl-4-methyl-2-[(2-quinazolin-4-ylsulfanylacetyl)amino]thiophene-3-carboxylate?
The InChIKey is XJWDCYKDFMEGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4S2/c1-4-27-20(26)16-11(2)17(12(3)24)29-19(16)23-15(25)9-28-18-13-7-5-6-8-14(13)21-10-22-18/h5-8,10H,4,9H2,1-3H3,(H,23,25).
What are the key properties of ethyl 5-acetyl-4-methyl-2-[(2-quinazolin-4-ylsulfanylacetyl)amino]thiophene-3-carboxylate?
ethyl 5-acetyl-4-methyl-2-[(2-quinazolin-4-ylsulfanylacetyl)amino]thiophene-3-carboxylate has a molecular weight of 429.52 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-4-methyl-2-[(2-quinazolin-4-ylsulfanylacetyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 2091218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).