3-(methylsulfanylmethyl)-N-(4-morpholin-4-ylphenyl)-1-benzofuran-2-carboxamide

C21H22N2O3S — CID 2525863

IUPAC3-(methylsulfanylmethyl)-N-(4-morpholin-4-ylphenyl)-1-benzofuran-2-carboxamide
SMILESCSCc1c(C(=O)Nc2ccc(N3CCOCC3)cc2)oc2ccccc12
InChIInChI=1S/C21H22N2O3S/c1-27-14-18-17-4-2-3-5-19(17)26-20(18)21(24)22-15-6-8-16(9-7-15)23-10-12-25-13-11-23/h2-9H,10-14H2,1H3,(H,22,24)
InChIKeyCQZWPONRQHJKRY-UHFFFAOYSA-N
MW382.49 g/mol
LogP4.38
Rot. Bonds5

About 3-(methylsulfanylmethyl)-N-(4-morpholin-4-ylphenyl)-1-benzofuran-2-carboxamide

3-(methylsulfanylmethyl)-N-(4-morpholin-4-ylphenyl)-1-benzofuran-2-carboxamide (PubChem CID 2525863) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is 3-(methylsulfanylmethyl)-N-(4-morpholin-4-ylphenyl)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name3-(methylsulfanylmethyl)-N-(4-morpholin-4-ylphenyl)-1-benzofuran-2-carboxamide
PubChem CID2525863
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Name3-(methylsulfanylmethyl)-N-(4-morpholin-4-ylphenyl)-1-benzofuran-2-carboxamide
SMILESCSCc1c(C(=O)Nc2ccc(N3CCOCC3)cc2)oc2ccccc12
InChIInChI=1S/C21H22N2O3S/c1-27-14-18-17-4-2-3-5-19(17)26-20(18)21(24)22-15-6-8-16(9-7-15)23-10-12-25-13-11-23/h2-9H,10-14H2,1H3,(H,22,24)
InChIKeyCQZWPONRQHJKRY-UHFFFAOYSA-N
XLogP4.38
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 3-(methylsulfanylmethyl)-N-(4-morpholin-4-ylphenyl)-1-benzofuran-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(methylsulfanylmethyl)-N-(4-morpholin-4-ylphenyl)-1-benzofuran-2-carboxamide?
The IUPAC name of 3-(methylsulfanylmethyl)-N-(4-morpholin-4-ylphenyl)-1-benzofuran-2-carboxamide (CID 2525863) is 3-(methylsulfanylmethyl)-N-(4-morpholin-4-ylphenyl)-1-benzofuran-2-carboxamide.
What is the SMILES notation for 3-(methylsulfanylmethyl)-N-(4-morpholin-4-ylphenyl)-1-benzofuran-2-carboxamide?
The canonical SMILES for 3-(methylsulfanylmethyl)-N-(4-morpholin-4-ylphenyl)-1-benzofuran-2-carboxamide is CSCc1c(C(=O)Nc2ccc(N3CCOCC3)cc2)oc2ccccc12.
What is the InChIKey of 3-(methylsulfanylmethyl)-N-(4-morpholin-4-ylphenyl)-1-benzofuran-2-carboxamide?
The InChIKey is CQZWPONRQHJKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-27-14-18-17-4-2-3-5-19(17)26-20(18)21(24)22-15-6-8-16(9-7-15)23-10-12-25-13-11-23/h2-9H,10-14H2,1H3,(H,22,24).
What are the key properties of 3-(methylsulfanylmethyl)-N-(4-morpholin-4-ylphenyl)-1-benzofuran-2-carboxamide?
3-(methylsulfanylmethyl)-N-(4-morpholin-4-ylphenyl)-1-benzofuran-2-carboxamide has a molecular weight of 382.49 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylsulfanylmethyl)-N-(4-morpholin-4-ylphenyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 2525863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).