ethyl 4,5-dimethyl-2-[(2-quinazolin-4-ylsulfanylacetyl)amino]thiophene-3-carboxylate

C19H19N3O3S2 — CID 2361759

IUPACethyl 4,5-dimethyl-2-[(2-quinazolin-4-ylsulfanylacetyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2ncnc3ccccc23)sc(C)c1C
InChIInChI=1S/C19H19N3O3S2/c1-4-25-19(24)16-11(2)12(3)27-18(16)22-15(23)9-26-17-13-7-5-6-8-14(13)20-10-21-17/h5-8,10H,4,9H2,1-3H3,(H,22,23)
InChIKeyQWJYMEPZRKKZEZ-UHFFFAOYSA-N
MW401.51 g/mol
LogP4.22
Rot. Bonds6

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

ethyl 4,5-dimethyl-2-[(2-quinazolin-4-ylsulfanylacetyl)amino]thiophene-3-carboxylate (PubChem CID 2361759) has the molecular formula C19H19N3O3S2 and a molecular weight of 401.51 g/mol. Its IUPAC name is ethyl 4,5-dimethyl-2-[(2-quinazolin-4-ylsulfanylacetyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-dimethyl-2-[(2-quinazolin-4-ylsulfanylacetyl)amino]thiophene-3-carboxylate
PubChem CID2361759
Molecular FormulaC19H19N3O3S2
Molecular Weight401.51 g/mol
Exact Mass401.09
IUPAC Nameethyl 4,5-dimethyl-2-[(2-quinazolin-4-ylsulfanylacetyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2ncnc3ccccc23)sc(C)c1C
InChIInChI=1S/C19H19N3O3S2/c1-4-25-19(24)16-11(2)12(3)27-18(16)22-15(23)9-26-17-13-7-5-6-8-14(13)20-10-21-17/h5-8,10H,4,9H2,1-3H3,(H,22,23)
InChIKeyQWJYMEPZRKKZEZ-UHFFFAOYSA-N
XLogP4.22
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-dimethyl-2-[(2-quinazolin-4-ylsulfanylacetyl)amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4,5-dimethyl-2-[(2-quinazolin-4-ylsulfanylacetyl)amino]thiophene-3-carboxylate (CID 2361759) is ethyl 4,5-dimethyl-2-[(2-quinazolin-4-ylsulfanylacetyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4,5-dimethyl-2-[(2-quinazolin-4-ylsulfanylacetyl)amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4,5-dimethyl-2-[(2-quinazolin-4-ylsulfanylacetyl)amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2ncnc3ccccc23)sc(C)c1C.
What is the InChIKey of ethyl 4,5-dimethyl-2-[(2-quinazolin-4-ylsulfanylacetyl)amino]thiophene-3-carboxylate?
The InChIKey is QWJYMEPZRKKZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S2/c1-4-25-19(24)16-11(2)12(3)27-18(16)22-15(23)9-26-17-13-7-5-6-8-14(13)20-10-21-17/h5-8,10H,4,9H2,1-3H3,(H,22,23).
What are the key properties of ethyl 4,5-dimethyl-2-[(2-quinazolin-4-ylsulfanylacetyl)amino]thiophene-3-carboxylate?
ethyl 4,5-dimethyl-2-[(2-quinazolin-4-ylsulfanylacetyl)amino]thiophene-3-carboxylate has a molecular weight of 401.51 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-dimethyl-2-[(2-quinazolin-4-ylsulfanylacetyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 2361759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).