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

C22H23NO5S — CID 2959436

IUPACethyl 2-[(3-methyl-1-oxo-4H-isochromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C2(C)Cc3ccccc3C(=O)O2)sc2c1CCCC2
InChIInChI=1S/C22H23NO5S/c1-3-27-20(25)17-15-10-6-7-11-16(15)29-18(17)23-21(26)22(2)12-13-8-4-5-9-14(13)19(24)28-22/h4-5,8-9H,3,6-7,10-12H2,1-2H3,(H,23,26)
InChIKeyDBZCFPZXKFKUCZ-UHFFFAOYSA-N
MW413.50 g/mol
LogP3.91
Rot. Bonds4

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

ethyl 2-[(3-methyl-1-oxo-4H-isochromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 2959436) has the molecular formula C22H23NO5S and a molecular weight of 413.50 g/mol. Its IUPAC name is ethyl 2-[(3-methyl-1-oxo-4H-isochromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3-methyl-1-oxo-4H-isochromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID2959436
Molecular FormulaC22H23NO5S
Molecular Weight413.50 g/mol
Exact Mass413.13
IUPAC Nameethyl 2-[(3-methyl-1-oxo-4H-isochromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C2(C)Cc3ccccc3C(=O)O2)sc2c1CCCC2
InChIInChI=1S/C22H23NO5S/c1-3-27-20(25)17-15-10-6-7-11-16(15)29-18(17)23-21(26)22(2)12-13-8-4-5-9-14(13)19(24)28-22/h4-5,8-9H,3,6-7,10-12H2,1-2H3,(H,23,26)
InChIKeyDBZCFPZXKFKUCZ-UHFFFAOYSA-N
XLogP3.91
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-methyl-1-oxo-4H-isochromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(3-methyl-1-oxo-4H-isochromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 2959436) is ethyl 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 ethyl 2-[(3-methyl-1-oxo-4H-isochromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(3-methyl-1-oxo-4H-isochromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C2(C)Cc3ccccc3C(=O)O2)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[(3-methyl-1-oxo-4H-isochromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is DBZCFPZXKFKUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO5S/c1-3-27-20(25)17-15-10-6-7-11-16(15)29-18(17)23-21(26)22(2)12-13-8-4-5-9-14(13)19(24)28-22/h4-5,8-9H,3,6-7,10-12H2,1-2H3,(H,23,26).
What are the key properties of ethyl 2-[(3-methyl-1-oxo-4H-isochromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[(3-methyl-1-oxo-4H-isochromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 413.50 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-methyl-1-oxo-4H-isochromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 2959436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).