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

C22H27NO4S — CID 9400447

IUPACN-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-(4-ethoxyphenyl)sulfanylacetamide
SMILESCCOc1ccc(SCC(=O)NCc2cc3c(cc2OCC)C[C@@H](C)O3)cc1
InChIInChI=1S/C22H27NO4S/c1-4-25-18-6-8-19(9-7-18)28-14-22(24)23-13-17-12-21-16(10-15(3)27-21)11-20(17)26-5-2/h6-9,11-12,15H,4-5,10,13-14H2,1-3H3,(H,23,24)/t15-/m1/s1
InChIKeySAHKLAJTOHDIPA-OAHLLOKOSA-N
MW401.53 g/mol
LogP4.22
Rot. Bonds9

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

N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-(4-ethoxyphenyl)sulfanylacetamide (PubChem CID 9400447) has the molecular formula C22H27NO4S and a molecular weight of 401.53 g/mol. Its IUPAC name is N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-(4-ethoxyphenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-(4-ethoxyphenyl)sulfanylacetamide
PubChem CID9400447
Molecular FormulaC22H27NO4S
Molecular Weight401.53 g/mol
Exact Mass401.17
IUPAC NameN-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-(4-ethoxyphenyl)sulfanylacetamide
SMILESCCOc1ccc(SCC(=O)NCc2cc3c(cc2OCC)C[C@@H](C)O3)cc1
InChIInChI=1S/C22H27NO4S/c1-4-25-18-6-8-19(9-7-18)28-14-22(24)23-13-17-12-21-16(10-15(3)27-21)11-20(17)26-5-2/h6-9,11-12,15H,4-5,10,13-14H2,1-3H3,(H,23,24)/t15-/m1/s1
InChIKeySAHKLAJTOHDIPA-OAHLLOKOSA-N
XLogP4.22
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-(4-methoxyphenoxy)acetamide
CID 18118380
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
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]acetamide
CID 9019459
2-(4-bromophenyl)-N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]acetamide
CID 9398495
N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-(6-methoxy-1-benzofuran-3-yl)acetamide
CID 17432920
2-(3,4-dimethylphenyl)-N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]acetamide
CID 18198454
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-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]acetamide
CID 9401478
N-[2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylamino]-2-oxoethyl]benzamide
CID 9398128
(2R)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-methylbutanamide
CID 51646726

Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-(4-ethoxyphenyl)sulfanylacetamide?
The IUPAC name of N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-(4-ethoxyphenyl)sulfanylacetamide (CID 9400447) is N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-(4-ethoxyphenyl)sulfanylacetamide.
What is the SMILES notation for N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-(4-ethoxyphenyl)sulfanylacetamide?
The canonical SMILES for N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-(4-ethoxyphenyl)sulfanylacetamide is CCOc1ccc(SCC(=O)NCc2cc3c(cc2OCC)C[C@@H](C)O3)cc1.
What is the InChIKey of N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-(4-ethoxyphenyl)sulfanylacetamide?
The InChIKey is SAHKLAJTOHDIPA-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H27NO4S/c1-4-25-18-6-8-19(9-7-18)28-14-22(24)23-13-17-12-21-16(10-15(3)27-21)11-20(17)26-5-2/h6-9,11-12,15H,4-5,10,13-14H2,1-3H3,(H,23,24)/t15-/m1/s1.
What are the key properties of N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-(4-ethoxyphenyl)sulfanylacetamide?
N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-(4-ethoxyphenyl)sulfanylacetamide has a molecular weight of 401.53 g/mol, XLogP of 4.22, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-(4-ethoxyphenyl)sulfanylacetamide is sourced from PubChem (CID 9400447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).