ethyl 4-carbamoyl-5-[[2-(2-cyclopropylquinazolin-4-yl)sulfanylacetyl]amino]-2-methylfuran-3-carboxylate

C22H22N4O5S — CID 24579313

IUPACethyl 4-carbamoyl-5-[[2-(2-cyclopropylquinazolin-4-yl)sulfanylacetyl]amino]-2-methylfuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc(NC(=O)CSc2nc(C3CC3)nc3ccccc23)c1C(N)=O
InChIInChI=1S/C22H22N4O5S/c1-3-30-22(29)16-11(2)31-20(17(16)18(23)28)25-15(27)10-32-21-13-6-4-5-7-14(13)24-19(26-21)12-8-9-12/h4-7,12H,3,8-10H2,1-2H3,(H2,23,28)(H,25,27)
InChIKeyIOBKXMJXLKMQKR-UHFFFAOYSA-N
MW454.51 g/mol
LogP3.42
Rot. Bonds8

About ethyl 4-carbamoyl-5-[[2-(2-cyclopropylquinazolin-4-yl)sulfanylacetyl]amino]-2-methylfuran-3-carboxylate

ethyl 4-carbamoyl-5-[[2-(2-cyclopropylquinazolin-4-yl)sulfanylacetyl]amino]-2-methylfuran-3-carboxylate (PubChem CID 24579313) has the molecular formula C22H22N4O5S and a molecular weight of 454.51 g/mol. Its IUPAC name is ethyl 4-carbamoyl-5-[[2-(2-cyclopropylquinazolin-4-yl)sulfanylacetyl]amino]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-carbamoyl-5-[[2-(2-cyclopropylquinazolin-4-yl)sulfanylacetyl]amino]-2-methylfuran-3-carboxylate
PubChem CID24579313
Molecular FormulaC22H22N4O5S
Molecular Weight454.51 g/mol
Exact Mass454.13
IUPAC Nameethyl 4-carbamoyl-5-[[2-(2-cyclopropylquinazolin-4-yl)sulfanylacetyl]amino]-2-methylfuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc(NC(=O)CSc2nc(C3CC3)nc3ccccc23)c1C(N)=O
InChIInChI=1S/C22H22N4O5S/c1-3-30-22(29)16-11(2)31-20(17(16)18(23)28)25-15(27)10-32-21-13-6-4-5-7-14(13)24-19(26-21)12-8-9-12/h4-7,12H,3,8-10H2,1-2H3,(H2,23,28)(H,25,27)
InChIKeyIOBKXMJXLKMQKR-UHFFFAOYSA-N
XLogP3.42
TPSA137.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-carbamoyl-5-[[2-(2-cyclopropylquinazolin-4-yl)sulfanylacetyl]amino]-2-methylfuran-3-carboxylate?
The IUPAC name of ethyl 4-carbamoyl-5-[[2-(2-cyclopropylquinazolin-4-yl)sulfanylacetyl]amino]-2-methylfuran-3-carboxylate (CID 24579313) is ethyl 4-carbamoyl-5-[[2-(2-cyclopropylquinazolin-4-yl)sulfanylacetyl]amino]-2-methylfuran-3-carboxylate.
What is the SMILES notation for ethyl 4-carbamoyl-5-[[2-(2-cyclopropylquinazolin-4-yl)sulfanylacetyl]amino]-2-methylfuran-3-carboxylate?
The canonical SMILES for ethyl 4-carbamoyl-5-[[2-(2-cyclopropylquinazolin-4-yl)sulfanylacetyl]amino]-2-methylfuran-3-carboxylate is CCOC(=O)c1c(C)oc(NC(=O)CSc2nc(C3CC3)nc3ccccc23)c1C(N)=O.
What is the InChIKey of ethyl 4-carbamoyl-5-[[2-(2-cyclopropylquinazolin-4-yl)sulfanylacetyl]amino]-2-methylfuran-3-carboxylate?
The InChIKey is IOBKXMJXLKMQKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O5S/c1-3-30-22(29)16-11(2)31-20(17(16)18(23)28)25-15(27)10-32-21-13-6-4-5-7-14(13)24-19(26-21)12-8-9-12/h4-7,12H,3,8-10H2,1-2H3,(H2,23,28)(H,25,27).
What are the key properties of ethyl 4-carbamoyl-5-[[2-(2-cyclopropylquinazolin-4-yl)sulfanylacetyl]amino]-2-methylfuran-3-carboxylate?
ethyl 4-carbamoyl-5-[[2-(2-cyclopropylquinazolin-4-yl)sulfanylacetyl]amino]-2-methylfuran-3-carboxylate has a molecular weight of 454.51 g/mol, XLogP of 3.42, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-carbamoyl-5-[[2-(2-cyclopropylquinazolin-4-yl)sulfanylacetyl]amino]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 24579313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).