methyl 2-[[5-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1,2-oxazole-3-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C22H20N2O5S — CID 35180119

IUPACmethyl 2-[[5-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1,2-oxazole-3-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cc(-c3ccc4c(c3)C[C@@H](C)O4)on2)sc2c1CCC2
InChIInChI=1S/C22H20N2O5S/c1-11-8-13-9-12(6-7-16(13)28-11)17-10-15(24-29-17)20(25)23-21-19(22(26)27-2)14-4-3-5-18(14)30-21/h6-7,9-11H,3-5,8H2,1-2H3,(H,23,25)/t11-/m1/s1
InChIKeyKBSQRMUMSHCBRE-LLVKDONJSA-N
MW424.48 g/mol
LogP4.25
Rot. Bonds4

About methyl 2-[[5-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1,2-oxazole-3-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

methyl 2-[[5-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1,2-oxazole-3-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 35180119) has the molecular formula C22H20N2O5S and a molecular weight of 424.48 g/mol. Its IUPAC name is methyl 2-[[5-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1,2-oxazole-3-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[5-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1,2-oxazole-3-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID35180119
Molecular FormulaC22H20N2O5S
Molecular Weight424.48 g/mol
Exact Mass424.11
IUPAC Namemethyl 2-[[5-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1,2-oxazole-3-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cc(-c3ccc4c(c3)C[C@@H](C)O4)on2)sc2c1CCC2
InChIInChI=1S/C22H20N2O5S/c1-11-8-13-9-12(6-7-16(13)28-11)17-10-15(24-29-17)20(25)23-21-19(22(26)27-2)14-4-3-5-18(14)30-21/h6-7,9-11H,3-5,8H2,1-2H3,(H,23,25)/t11-/m1/s1
InChIKeyKBSQRMUMSHCBRE-LLVKDONJSA-N
XLogP4.25
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[5-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1,2-oxazole-3-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[[5-(4-ethoxyphenyl)-1,2-oxazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 16832116
N-(2,5-dimethoxyphenyl)-5-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1,2-oxazole-3-carboxamide
CID 35572735
ethyl 2-[[5-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1,2-oxazole-3-carbonyl]amino]-1,3-benzothiazole-6-carboxylate
CID 43843482
N-(6-methyl-1,3-benzothiazol-2-yl)-5-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1,2-oxazole-3-carboxamide
CID 42278821
5-(3,4-dimethylphenyl)-N-[3-(2-phenylethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-1,2-oxazole-3-carboxamide
CID 46264303
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1,2-oxazole-3-carboxamide
CID 35572651
methyl 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2971151
methyl 2-[[3-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4161537
5-(4-chlorophenyl)-N-[3-[[(2S)-oxolan-2-yl]methylcarbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-1,2-oxazole-3-carboxamide
CID 42279395
methyl 2-(pyridine-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19224257
methyl 2-[[4-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3374203
ethyl 2-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5307410

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1,2-oxazole-3-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[5-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1,2-oxazole-3-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 35180119) is methyl 2-[[5-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1,2-oxazole-3-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[5-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1,2-oxazole-3-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[5-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1,2-oxazole-3-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2cc(-c3ccc4c(c3)C[C@@H](C)O4)on2)sc2c1CCC2.
What is the InChIKey of methyl 2-[[5-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1,2-oxazole-3-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is KBSQRMUMSHCBRE-LLVKDONJSA-N. The full InChI is InChI=1S/C22H20N2O5S/c1-11-8-13-9-12(6-7-16(13)28-11)17-10-15(24-29-17)20(25)23-21-19(22(26)27-2)14-4-3-5-18(14)30-21/h6-7,9-11H,3-5,8H2,1-2H3,(H,23,25)/t11-/m1/s1.
What are the key properties of methyl 2-[[5-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1,2-oxazole-3-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
methyl 2-[[5-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1,2-oxazole-3-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 424.48 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1,2-oxazole-3-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 35180119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).