ethyl 2-(2,3-dihydro-1-benzothiophene-5-carbonylamino)-1,3-dihydroindene-2-carboxylate

C21H21NO3S — CID 71044071

IUPACethyl 2-(2,3-dihydro-1-benzothiophene-5-carbonylamino)-1,3-dihydroindene-2-carboxylate
SMILESCCOC(=O)C1(NC(=O)c2ccc3c(c2)CCS3)Cc2ccccc2C1
InChIInChI=1S/C21H21NO3S/c1-2-25-20(24)21(12-16-5-3-4-6-17(16)13-21)22-19(23)15-7-8-18-14(11-15)9-10-26-18/h3-8,11H,2,9-10,12-13H2,1H3,(H,22,23)
InChIKeyMEIGSJUYUGEIMB-UHFFFAOYSA-N
MW367.47 g/mol
LogP3.17
Rot. Bonds4

About ethyl 2-(2,3-dihydro-1-benzothiophene-5-carbonylamino)-1,3-dihydroindene-2-carboxylate

ethyl 2-(2,3-dihydro-1-benzothiophene-5-carbonylamino)-1,3-dihydroindene-2-carboxylate (PubChem CID 71044071) has the molecular formula C21H21NO3S and a molecular weight of 367.47 g/mol. Its IUPAC name is ethyl 2-(2,3-dihydro-1-benzothiophene-5-carbonylamino)-1,3-dihydroindene-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2,3-dihydro-1-benzothiophene-5-carbonylamino)-1,3-dihydroindene-2-carboxylate
PubChem CID71044071
Molecular FormulaC21H21NO3S
Molecular Weight367.47 g/mol
Exact Mass367.12
IUPAC Nameethyl 2-(2,3-dihydro-1-benzothiophene-5-carbonylamino)-1,3-dihydroindene-2-carboxylate
SMILESCCOC(=O)C1(NC(=O)c2ccc3c(c2)CCS3)Cc2ccccc2C1
InChIInChI=1S/C21H21NO3S/c1-2-25-20(24)21(12-16-5-3-4-6-17(16)13-21)22-19(23)15-7-8-18-14(11-15)9-10-26-18/h3-8,11H,2,9-10,12-13H2,1H3,(H,22,23)
InChIKeyMEIGSJUYUGEIMB-UHFFFAOYSA-N
XLogP3.17
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,3-dihydro-1-benzothiophene-5-carbonylamino)-1,3-dihydroindene-2-carboxylate?
The IUPAC name of ethyl 2-(2,3-dihydro-1-benzothiophene-5-carbonylamino)-1,3-dihydroindene-2-carboxylate (CID 71044071) is ethyl 2-(2,3-dihydro-1-benzothiophene-5-carbonylamino)-1,3-dihydroindene-2-carboxylate.
What is the SMILES notation for ethyl 2-(2,3-dihydro-1-benzothiophene-5-carbonylamino)-1,3-dihydroindene-2-carboxylate?
The canonical SMILES for ethyl 2-(2,3-dihydro-1-benzothiophene-5-carbonylamino)-1,3-dihydroindene-2-carboxylate is CCOC(=O)C1(NC(=O)c2ccc3c(c2)CCS3)Cc2ccccc2C1.
What is the InChIKey of ethyl 2-(2,3-dihydro-1-benzothiophene-5-carbonylamino)-1,3-dihydroindene-2-carboxylate?
The InChIKey is MEIGSJUYUGEIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3S/c1-2-25-20(24)21(12-16-5-3-4-6-17(16)13-21)22-19(23)15-7-8-18-14(11-15)9-10-26-18/h3-8,11H,2,9-10,12-13H2,1H3,(H,22,23).
What are the key properties of ethyl 2-(2,3-dihydro-1-benzothiophene-5-carbonylamino)-1,3-dihydroindene-2-carboxylate?
ethyl 2-(2,3-dihydro-1-benzothiophene-5-carbonylamino)-1,3-dihydroindene-2-carboxylate has a molecular weight of 367.47 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,3-dihydro-1-benzothiophene-5-carbonylamino)-1,3-dihydroindene-2-carboxylate is sourced from PubChem (CID 71044071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).