[2-(furan-2-ylmethylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate

C15H15NO5S — CID 2355490

IUPAC[2-(furan-2-ylmethylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESO=C(COC(=O)CCC(=O)c1cccs1)NCc1ccco1
InChIInChI=1S/C15H15NO5S/c17-12(13-4-2-8-22-13)5-6-15(19)21-10-14(18)16-9-11-3-1-7-20-11/h1-4,7-8H,5-6,9-10H2,(H,16,18)
InChIKeyDMCCLJBMHCYJKH-UHFFFAOYSA-N
MW321.35 g/mol
LogP2.16
Rot. Bonds8

About [2-(furan-2-ylmethylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate

[2-(furan-2-ylmethylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate (PubChem CID 2355490) has the molecular formula C15H15NO5S and a molecular weight of 321.35 g/mol. Its IUPAC name is [2-(furan-2-ylmethylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate.

Molecular Properties

Compound Name[2-(furan-2-ylmethylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
PubChem CID2355490
Molecular FormulaC15H15NO5S
Molecular Weight321.35 g/mol
Exact Mass321.07
IUPAC Name[2-(furan-2-ylmethylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESO=C(COC(=O)CCC(=O)c1cccs1)NCc1ccco1
InChIInChI=1S/C15H15NO5S/c17-12(13-4-2-8-22-13)5-6-15(19)21-10-14(18)16-9-11-3-1-7-20-11/h1-4,7-8H,5-6,9-10H2,(H,16,18)
InChIKeyDMCCLJBMHCYJKH-UHFFFAOYSA-N
XLogP2.16
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(furan-2-ylmethyl)thiophene-2-carboxamide
CID 573774
4-bromo-5-ethyl-N-(2-furylmethyl)-2-thiophenecarboxamide
CID 1247646
N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]thiophene-2-carboxamide
CID 4884562
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate
CID 5844207
N-(furan-2-ylmethyl)-4,5-dimethylthiophene-2-carboxamide
CID 19585268
N-[2-(phenylsulfanyl)ethyl]furan-2-carboxamide
CID 644444
Thiophene-2-carboxylic acid [(furan-2-ylmethyl)-carbamoyl]-(2-methoxy-phenyl)-methyl ester
CID 646791
Furan-2-carboxylic acid 1-[(thiophen-2-ylmethyl)-carbamoyl]-ethyl ester
CID 651235
2-N,5-N-bis(furan-2-ylmethyl)thiophene-2,5-dicarboxamide
CID 2314061
{[(Furan-2-yl)methyl]carbamoyl}methyl 5-methylthiophene-2-carboxylate
CID 2344662
N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]furan-2-carboxamide
CID 2385652
Furan-2-carboxylic acid (cyclopentylcarbamoyl-thiophen-2-yl-methyl)-(2-methoxy-ethyl)-amide
CID 3196588

Frequently Asked Questions

What is the IUPAC name of [2-(furan-2-ylmethylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The IUPAC name of [2-(furan-2-ylmethylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate (CID 2355490) is [2-(furan-2-ylmethylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate.
What is the SMILES notation for [2-(furan-2-ylmethylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The canonical SMILES for [2-(furan-2-ylmethylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate is O=C(COC(=O)CCC(=O)c1cccs1)NCc1ccco1.
What is the InChIKey of [2-(furan-2-ylmethylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The InChIKey is DMCCLJBMHCYJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO5S/c17-12(13-4-2-8-22-13)5-6-15(19)21-10-14(18)16-9-11-3-1-7-20-11/h1-4,7-8H,5-6,9-10H2,(H,16,18).
What are the key properties of [2-(furan-2-ylmethylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
[2-(furan-2-ylmethylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate has a molecular weight of 321.35 g/mol, XLogP of 2.16, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(furan-2-ylmethylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate is sourced from PubChem (CID 2355490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).