ethyl 2-[(1-oxoisochromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C21H19NO5S — CID 1010168

IUPACethyl 2-[(1-oxoisochromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cc3ccccc3c(=O)o2)sc2c1CCCC2
InChIInChI=1S/C21H19NO5S/c1-2-26-21(25)17-14-9-5-6-10-16(14)28-19(17)22-18(23)15-11-12-7-3-4-8-13(12)20(24)27-15/h3-4,7-8,11H,2,5-6,9-10H2,1H3,(H,22,23)
InChIKeyMDUUCKROJFRDQK-UHFFFAOYSA-N
MW397.45 g/mol
LogP4.16
Rot. Bonds4

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

ethyl 2-[(1-oxoisochromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 1010168) has the molecular formula C21H19NO5S and a molecular weight of 397.45 g/mol. Its IUPAC name is ethyl 2-[(1-oxoisochromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(1-oxoisochromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID1010168
Molecular FormulaC21H19NO5S
Molecular Weight397.45 g/mol
Exact Mass397.10
IUPAC Nameethyl 2-[(1-oxoisochromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cc3ccccc3c(=O)o2)sc2c1CCCC2
InChIInChI=1S/C21H19NO5S/c1-2-26-21(25)17-14-9-5-6-10-16(14)28-19(17)22-18(23)15-11-12-7-3-4-8-13(12)20(24)27-15/h3-4,7-8,11H,2,5-6,9-10H2,1H3,(H,22,23)
InChIKeyMDUUCKROJFRDQK-UHFFFAOYSA-N
XLogP4.16
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1-oxoisochromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(1-oxoisochromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 1010168) is ethyl 2-[(1-oxoisochromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(1-oxoisochromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(1-oxoisochromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2cc3ccccc3c(=O)o2)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[(1-oxoisochromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is MDUUCKROJFRDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO5S/c1-2-26-21(25)17-14-9-5-6-10-16(14)28-19(17)22-18(23)15-11-12-7-3-4-8-13(12)20(24)27-15/h3-4,7-8,11H,2,5-6,9-10H2,1H3,(H,22,23).
What are the key properties of ethyl 2-[(1-oxoisochromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[(1-oxoisochromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 397.45 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1-oxoisochromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 1010168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).