methyl 2-[(3-methyl-1-oxo-4H-isochromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C21H21NO5S — CID 2981505

IUPACmethyl 2-[(3-methyl-1-oxo-4H-isochromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C2(C)Cc3ccccc3C(=O)O2)sc2c1CCCC2
InChIInChI=1S/C21H21NO5S/c1-21(11-12-7-3-4-8-13(12)18(23)27-21)20(25)22-17-16(19(24)26-2)14-9-5-6-10-15(14)28-17/h3-4,7-8H,5-6,9-11H2,1-2H3,(H,22,25)
InChIKeyOERFMVUVFCFNPP-UHFFFAOYSA-N
MW399.47 g/mol
LogP3.52
Rot. Bonds3

About methyl 2-[(3-methyl-1-oxo-4H-isochromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[(3-methyl-1-oxo-4H-isochromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 2981505) has the molecular formula C21H21NO5S and a molecular weight of 399.47 g/mol. Its IUPAC name is methyl 2-[(3-methyl-1-oxo-4H-isochromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3-methyl-1-oxo-4H-isochromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID2981505
Molecular FormulaC21H21NO5S
Molecular Weight399.47 g/mol
Exact Mass399.11
IUPAC Namemethyl 2-[(3-methyl-1-oxo-4H-isochromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C2(C)Cc3ccccc3C(=O)O2)sc2c1CCCC2
InChIInChI=1S/C21H21NO5S/c1-21(11-12-7-3-4-8-13(12)18(23)27-21)20(25)22-17-16(19(24)26-2)14-9-5-6-10-15(14)28-17/h3-4,7-8H,5-6,9-11H2,1-2H3,(H,22,25)
InChIKeyOERFMVUVFCFNPP-UHFFFAOYSA-N
XLogP3.52
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(3-methyl-1-oxo-4H-isochromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-methyl-1-oxo-4H-isochromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[(3-methyl-1-oxo-4H-isochromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 2981505) is methyl 2-[(3-methyl-1-oxo-4H-isochromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(3-methyl-1-oxo-4H-isochromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(3-methyl-1-oxo-4H-isochromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)C2(C)Cc3ccccc3C(=O)O2)sc2c1CCCC2.
What is the InChIKey of methyl 2-[(3-methyl-1-oxo-4H-isochromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is OERFMVUVFCFNPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5S/c1-21(11-12-7-3-4-8-13(12)18(23)27-21)20(25)22-17-16(19(24)26-2)14-9-5-6-10-15(14)28-17/h3-4,7-8H,5-6,9-11H2,1-2H3,(H,22,25).
What are the key properties of methyl 2-[(3-methyl-1-oxo-4H-isochromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[(3-methyl-1-oxo-4H-isochromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 399.47 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-methyl-1-oxo-4H-isochromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 2981505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).