4-(5-chlorothiophen-2-yl)-N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-oxobutanamide

C20H22ClNO4S — CID 31559146

IUPAC4-(5-chlorothiophen-2-yl)-N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-oxobutanamide
SMILESCCOc1cc2c(cc1CNC(=O)CCC(=O)c1ccc(Cl)s1)O[C@H](C)C2
InChIInChI=1S/C20H22ClNO4S/c1-3-25-16-9-13-8-12(2)26-17(13)10-14(16)11-22-20(24)7-4-15(23)18-5-6-19(21)27-18/h5-6,9-10,12H,3-4,7-8,11H2,1-2H3,(H,22,24)/t12-/m1/s1
InChIKeyWLTZKTDXVMRPFX-GFCCVEGCSA-N
MW407.92 g/mol
LogP4.40
Rot. Bonds8

About 4-(5-chlorothiophen-2-yl)-N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-oxobutanamide

4-(5-chlorothiophen-2-yl)-N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-oxobutanamide (PubChem CID 31559146) has the molecular formula C20H22ClNO4S and a molecular weight of 407.92 g/mol. Its IUPAC name is 4-(5-chlorothiophen-2-yl)-N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-oxobutanamide.

Molecular Properties

Compound Name4-(5-chlorothiophen-2-yl)-N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-oxobutanamide
PubChem CID31559146
Molecular FormulaC20H22ClNO4S
Molecular Weight407.92 g/mol
Exact Mass407.10
IUPAC Name4-(5-chlorothiophen-2-yl)-N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-oxobutanamide
SMILESCCOc1cc2c(cc1CNC(=O)CCC(=O)c1ccc(Cl)s1)O[C@H](C)C2
InChIInChI=1S/C20H22ClNO4S/c1-3-25-16-9-13-8-12(2)26-17(13)10-14(16)11-22-20(24)7-4-15(23)18-5-6-19(21)27-18/h5-6,9-10,12H,3-4,7-8,11H2,1-2H3,(H,22,24)/t12-/m1/s1
InChIKeyWLTZKTDXVMRPFX-GFCCVEGCSA-N
XLogP4.40
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.92
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3-(4-methylphenoxy)propanamide
CID 9399123
N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3-(4-methylphenoxy)propanamide
CID 9399130
N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]cyclopropanecarboxamide
CID 8934556
N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]cyclopropanecarboxamide
CID 8934557
2-(4-bromophenyl)-N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]acetamide
CID 9398495
N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3-(2-methylphenoxy)propanamide
CID 9399189
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]acetamide
CID 31948868
N-[2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylamino]-2-oxoethyl]benzamide
CID 9398128
2-(3,4-dimethylphenyl)-N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]acetamide
CID 18198454
2-ethoxy-N-[2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylamino]-2-oxoethyl]benzamide
CID 9398889
3-(1,3-benzothiazol-2-yl)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]propanamide
CID 9398643
N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-(4-methoxyphenoxy)acetamide
CID 18118380

Frequently Asked Questions

What is the IUPAC name of 4-(5-chlorothiophen-2-yl)-N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-oxobutanamide?
The IUPAC name of 4-(5-chlorothiophen-2-yl)-N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-oxobutanamide (CID 31559146) is 4-(5-chlorothiophen-2-yl)-N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-oxobutanamide.
What is the SMILES notation for 4-(5-chlorothiophen-2-yl)-N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-oxobutanamide?
The canonical SMILES for 4-(5-chlorothiophen-2-yl)-N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-oxobutanamide is CCOc1cc2c(cc1CNC(=O)CCC(=O)c1ccc(Cl)s1)O[C@H](C)C2.
What is the InChIKey of 4-(5-chlorothiophen-2-yl)-N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-oxobutanamide?
The InChIKey is WLTZKTDXVMRPFX-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H22ClNO4S/c1-3-25-16-9-13-8-12(2)26-17(13)10-14(16)11-22-20(24)7-4-15(23)18-5-6-19(21)27-18/h5-6,9-10,12H,3-4,7-8,11H2,1-2H3,(H,22,24)/t12-/m1/s1.
What are the key properties of 4-(5-chlorothiophen-2-yl)-N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-oxobutanamide?
4-(5-chlorothiophen-2-yl)-N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-oxobutanamide has a molecular weight of 407.92 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chlorothiophen-2-yl)-N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-oxobutanamide is sourced from PubChem (CID 31559146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).