N-[(5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide

C22H21N3O2S — CID 45172376

IUPACN-[(5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
SMILESO=C(NCC1Cc2cc(-c3cnccn3)ccc2O1)c1scc2c1CCCC2
InChIInChI=1S/C22H21N3O2S/c26-22(21-18-4-2-1-3-15(18)13-28-21)25-11-17-10-16-9-14(5-6-20(16)27-17)19-12-23-7-8-24-19/h5-9,12-13,17H,1-4,10-11H2,(H,25,26)
InChIKeyLLDMYZXNPAJFDF-UHFFFAOYSA-N
MW391.50 g/mol
LogP3.82
Rot. Bonds4

About N-[(5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide

N-[(5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide (PubChem CID 45172376) has the molecular formula C22H21N3O2S and a molecular weight of 391.50 g/mol. Its IUPAC name is N-[(5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide.

Molecular Properties

Compound NameN-[(5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
PubChem CID45172376
Molecular FormulaC22H21N3O2S
Molecular Weight391.50 g/mol
Exact Mass391.14
IUPAC NameN-[(5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
SMILESO=C(NCC1Cc2cc(-c3cnccn3)ccc2O1)c1scc2c1CCCC2
InChIInChI=1S/C22H21N3O2S/c26-22(21-18-4-2-1-3-15(18)13-28-21)25-11-17-10-16-9-14(5-6-20(16)27-17)19-12-23-7-8-24-19/h5-9,12-13,17H,1-4,10-11H2,(H,25,26)
InChIKeyLLDMYZXNPAJFDF-UHFFFAOYSA-N
XLogP3.82
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide?
The IUPAC name of N-[(5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide (CID 45172376) is N-[(5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide.
What is the SMILES notation for N-[(5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide?
The canonical SMILES for N-[(5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide is O=C(NCC1Cc2cc(-c3cnccn3)ccc2O1)c1scc2c1CCCC2.
What is the InChIKey of N-[(5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide?
The InChIKey is LLDMYZXNPAJFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S/c26-22(21-18-4-2-1-3-15(18)13-28-21)25-11-17-10-16-9-14(5-6-20(16)27-17)19-12-23-7-8-24-19/h5-9,12-13,17H,1-4,10-11H2,(H,25,26).
What are the key properties of N-[(5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide?
N-[(5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide has a molecular weight of 391.50 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide is sourced from PubChem (CID 45172376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).