methyl 4-[(2S)-5-chloro-2-[[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoate

C23H21ClN2O4S — CID 42190030

IUPACmethyl 4-[(2S)-5-chloro-2-[[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(Cl)cc3c2O[C@H](CNC(=O)Cc2csc(C)n2)C3)cc1
InChIInChI=1S/C23H21ClN2O4S/c1-13-26-18(12-31-13)10-21(27)25-11-19-8-16-7-17(24)9-20(22(16)30-19)14-3-5-15(6-4-14)23(28)29-2/h3-7,9,12,19H,8,10-11H2,1-2H3,(H,25,27)/t19-/m0/s1
InChIKeyQOOYURLLRVTKAZ-IBGZPJMESA-N
MW456.95 g/mol
LogP4.22
Rot. Bonds6

About methyl 4-[(2S)-5-chloro-2-[[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoate

methyl 4-[(2S)-5-chloro-2-[[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoate (PubChem CID 42190030) has the molecular formula C23H21ClN2O4S and a molecular weight of 456.95 g/mol. Its IUPAC name is methyl 4-[(2S)-5-chloro-2-[[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2S)-5-chloro-2-[[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoate
PubChem CID42190030
Molecular FormulaC23H21ClN2O4S
Molecular Weight456.95 g/mol
Exact Mass456.09
IUPAC Namemethyl 4-[(2S)-5-chloro-2-[[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(Cl)cc3c2O[C@H](CNC(=O)Cc2csc(C)n2)C3)cc1
InChIInChI=1S/C23H21ClN2O4S/c1-13-26-18(12-31-13)10-21(27)25-11-19-8-16-7-17(24)9-20(22(16)30-19)14-3-5-15(6-4-14)23(28)29-2/h3-7,9,12,19H,8,10-11H2,1-2H3,(H,25,27)/t19-/m0/s1
InChIKeyQOOYURLLRVTKAZ-IBGZPJMESA-N
XLogP4.22
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.95
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[(2S)-5-chloro-2-[[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoate with MolForge

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Related Compounds

methyl 4-[(2S)-5-chloro-2-[[3-(3-methylpyrazol-1-yl)propanoylamino]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoate
CID 42318994
2-(2-methyl-1,3-thiazol-4-yl)-N-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]acetamide
CID 45166415
N-[[(2S)-5-chloro-7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methylsulfanyl-1,3-thiazole-4-carboxamide
CID 42433037
N-[[(2R)-5-chloro-7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]thiophene-3-carboxamide
CID 25465217
methyl 4-[[(2R)-7-(4-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methylamino]-4-oxobutanoate
CID 42501902
N-[[(2S)-5-chloro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-thiophen-3-ylacetamide
CID 42212484
N-[[(2R)-5-chloro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-naphthalen-1-ylacetamide
CID 42212992
N-[[(2S)-5-chloro-7-(1H-indol-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methylsulfanylpropanamide
CID 42435015
(E)-N-[[(2R)-5-chloro-7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 42246262
N-[[(2R)-5-chloro-7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,4-difluorobenzamide
CID 42164441
N-[[(5S)-3-ethyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 95131670
(2S)-N-[[(2S)-7-(4-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]oxolane-2-carboxamide
CID 26322064

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S)-5-chloro-2-[[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoate?
The IUPAC name of methyl 4-[(2S)-5-chloro-2-[[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoate (CID 42190030) is methyl 4-[(2S)-5-chloro-2-[[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoate.
What is the SMILES notation for methyl 4-[(2S)-5-chloro-2-[[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoate?
The canonical SMILES for methyl 4-[(2S)-5-chloro-2-[[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoate is COC(=O)c1ccc(-c2cc(Cl)cc3c2O[C@H](CNC(=O)Cc2csc(C)n2)C3)cc1.
What is the InChIKey of methyl 4-[(2S)-5-chloro-2-[[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoate?
The InChIKey is QOOYURLLRVTKAZ-IBGZPJMESA-N. The full InChI is InChI=1S/C23H21ClN2O4S/c1-13-26-18(12-31-13)10-21(27)25-11-19-8-16-7-17(24)9-20(22(16)30-19)14-3-5-15(6-4-14)23(28)29-2/h3-7,9,12,19H,8,10-11H2,1-2H3,(H,25,27)/t19-/m0/s1.
What are the key properties of methyl 4-[(2S)-5-chloro-2-[[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoate?
methyl 4-[(2S)-5-chloro-2-[[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoate has a molecular weight of 456.95 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2S)-5-chloro-2-[[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoate is sourced from PubChem (CID 42190030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).