[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 3-(thiophen-2-ylsulfonylamino)propanoate

C18H17NO6S2 — CID 2468453

IUPAC[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 3-(thiophen-2-ylsulfonylamino)propanoate
SMILESCc1c(C(=O)COC(=O)CCNS(=O)(=O)c2cccs2)oc2ccccc12
InChIInChI=1S/C18H17NO6S2/c1-12-13-5-2-3-6-15(13)25-18(12)14(20)11-24-16(21)8-9-19-27(22,23)17-7-4-10-26-17/h2-7,10,19H,8-9,11H2,1H3
InChIKeyVNTAVNOIZNBDRE-UHFFFAOYSA-N
MW407.47 g/mol
LogP2.90
Rot. Bonds8

About [2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 3-(thiophen-2-ylsulfonylamino)propanoate

[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 3-(thiophen-2-ylsulfonylamino)propanoate (PubChem CID 2468453) has the molecular formula C18H17NO6S2 and a molecular weight of 407.47 g/mol. Its IUPAC name is [2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 3-(thiophen-2-ylsulfonylamino)propanoate.

Molecular Properties

Compound Name[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 3-(thiophen-2-ylsulfonylamino)propanoate
PubChem CID2468453
Molecular FormulaC18H17NO6S2
Molecular Weight407.47 g/mol
Exact Mass407.05
IUPAC Name[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 3-(thiophen-2-ylsulfonylamino)propanoate
SMILESCc1c(C(=O)COC(=O)CCNS(=O)(=O)c2cccs2)oc2ccccc12
InChIInChI=1S/C18H17NO6S2/c1-12-13-5-2-3-6-15(13)25-18(12)14(20)11-24-16(21)8-9-19-27(22,23)17-7-4-10-26-17/h2-7,10,19H,8-9,11H2,1H3
InChIKeyVNTAVNOIZNBDRE-UHFFFAOYSA-N
XLogP2.90
TPSA102.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(3,4-difluorophenyl)-2-oxoethyl] 3-(thiophen-2-ylsulfonylamino)propanoate
CID 7836920
[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate
CID 55306076
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3-(thiophen-2-ylsulfonylamino)propanoate
CID 7836941
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 3-(thiophen-2-ylsulfonylamino)propanoate
CID 7837000
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 3-(thiophen-2-ylsulfonylamino)propanoate
CID 7836966
[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 4-(4-bromophenyl)-4-oxobutanoate
CID 55306364
[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 31228854
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 3-(thiophen-2-ylsulfonylamino)propanoate
CID 30197174
[2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-(thiophen-2-ylsulfonylamino)propanoate
CID 55320645
2-(3-methylphenoxy)ethyl 3-(thiophen-2-ylsulfonylamino)propanoate
CID 55320518
[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate
CID 42985442
N-[3-methyl-1-[2-(3-methyl-1-benzofuran-2-carbonyl)hydrazinyl]-1-oxobutan-2-yl]thiophene-2-sulfonamide
CID 42911016

Frequently Asked Questions

What is the IUPAC name of [2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 3-(thiophen-2-ylsulfonylamino)propanoate?
The IUPAC name of [2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 3-(thiophen-2-ylsulfonylamino)propanoate (CID 2468453) is [2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 3-(thiophen-2-ylsulfonylamino)propanoate.
What is the SMILES notation for [2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 3-(thiophen-2-ylsulfonylamino)propanoate?
The canonical SMILES for [2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 3-(thiophen-2-ylsulfonylamino)propanoate is Cc1c(C(=O)COC(=O)CCNS(=O)(=O)c2cccs2)oc2ccccc12.
What is the InChIKey of [2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 3-(thiophen-2-ylsulfonylamino)propanoate?
The InChIKey is VNTAVNOIZNBDRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO6S2/c1-12-13-5-2-3-6-15(13)25-18(12)14(20)11-24-16(21)8-9-19-27(22,23)17-7-4-10-26-17/h2-7,10,19H,8-9,11H2,1H3.
What are the key properties of [2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 3-(thiophen-2-ylsulfonylamino)propanoate?
[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 3-(thiophen-2-ylsulfonylamino)propanoate has a molecular weight of 407.47 g/mol, XLogP of 2.90, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 3-(thiophen-2-ylsulfonylamino)propanoate is sourced from PubChem (CID 2468453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).