7-chloro-3-methyl-N-[(4-thiomorpholin-4-ylphenyl)methyl]-1-benzofuran-2-carboxamide

C21H21ClN2O2S — CID 55853908

IUPAC7-chloro-3-methyl-N-[(4-thiomorpholin-4-ylphenyl)methyl]-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NCc2ccc(N3CCSCC3)cc2)oc2c(Cl)cccc12
InChIInChI=1S/C21H21ClN2O2S/c1-14-17-3-2-4-18(22)20(17)26-19(14)21(25)23-13-15-5-7-16(8-6-15)24-9-11-27-12-10-24/h2-8H,9-13H2,1H3,(H,23,25)
InChIKeyIMCOQOGOGHHJSV-UHFFFAOYSA-N
MW400.93 g/mol
LogP4.88
Rot. Bonds4

About 7-chloro-3-methyl-N-[(4-thiomorpholin-4-ylphenyl)methyl]-1-benzofuran-2-carboxamide

7-chloro-3-methyl-N-[(4-thiomorpholin-4-ylphenyl)methyl]-1-benzofuran-2-carboxamide (PubChem CID 55853908) has the molecular formula C21H21ClN2O2S and a molecular weight of 400.93 g/mol. Its IUPAC name is 7-chloro-3-methyl-N-[(4-thiomorpholin-4-ylphenyl)methyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name7-chloro-3-methyl-N-[(4-thiomorpholin-4-ylphenyl)methyl]-1-benzofuran-2-carboxamide
PubChem CID55853908
Molecular FormulaC21H21ClN2O2S
Molecular Weight400.93 g/mol
Exact Mass400.10
IUPAC Name7-chloro-3-methyl-N-[(4-thiomorpholin-4-ylphenyl)methyl]-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NCc2ccc(N3CCSCC3)cc2)oc2c(Cl)cccc12
InChIInChI=1S/C21H21ClN2O2S/c1-14-17-3-2-4-18(22)20(17)26-19(14)21(25)23-13-15-5-7-16(8-6-15)24-9-11-27-12-10-24/h2-8H,9-13H2,1H3,(H,23,25)
InChIKeyIMCOQOGOGHHJSV-UHFFFAOYSA-N
XLogP4.88
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.93
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

7-chloro-N-ethyl-3-methyl-1-benzofuran-2-carboxamide
CID 47100020
7-chloro-3-methyl-N-[(6-methyl-2-pyridinyl)methyl]-1-benzofuran-2-carboxamide
CID 87041238
N-(2-amino-2-methylpropyl)-7-chloro-3-methyl-1-benzofuran-2-carboxamide;hydrochloride
CID 119627028
(4-thiomorpholin-4-ylphenyl)methylcarbamic acid
CID 66632617
hydroxy-methyl-[5-[(4-thiomorpholin-4-ylphenyl)methylcarbamoyl]furan-2-yl]azanium
CID 142990481
(7-chloro-3-methyl-1-benzofuran-2-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 2097237
5-methoxy-3-methyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]-1-benzofuran-2-carboxamide
CID 55659157
7-fluoro-3-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1-benzofuran-2-carboxamide
CID 8589442
N-(3-aminopropyl)-7-chloro-3-methyl-1-benzofuran-2-carboxamide;hydrochloride
CID 119405924
2-(4-pyrrol-1-ylphenyl)-N-[(4-thiomorpholin-4-ylphenyl)methyl]acetamide
CID 55854175
7-chloro-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-methyl-1-benzofuran-2-carboxamide
CID 17434166
7-chloro-N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-methyl-1-benzofuran-2-carboxamide
CID 49067816

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-methyl-N-[(4-thiomorpholin-4-ylphenyl)methyl]-1-benzofuran-2-carboxamide?
The IUPAC name of 7-chloro-3-methyl-N-[(4-thiomorpholin-4-ylphenyl)methyl]-1-benzofuran-2-carboxamide (CID 55853908) is 7-chloro-3-methyl-N-[(4-thiomorpholin-4-ylphenyl)methyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 7-chloro-3-methyl-N-[(4-thiomorpholin-4-ylphenyl)methyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 7-chloro-3-methyl-N-[(4-thiomorpholin-4-ylphenyl)methyl]-1-benzofuran-2-carboxamide is Cc1c(C(=O)NCc2ccc(N3CCSCC3)cc2)oc2c(Cl)cccc12.
What is the InChIKey of 7-chloro-3-methyl-N-[(4-thiomorpholin-4-ylphenyl)methyl]-1-benzofuran-2-carboxamide?
The InChIKey is IMCOQOGOGHHJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O2S/c1-14-17-3-2-4-18(22)20(17)26-19(14)21(25)23-13-15-5-7-16(8-6-15)24-9-11-27-12-10-24/h2-8H,9-13H2,1H3,(H,23,25).
What are the key properties of 7-chloro-3-methyl-N-[(4-thiomorpholin-4-ylphenyl)methyl]-1-benzofuran-2-carboxamide?
7-chloro-3-methyl-N-[(4-thiomorpholin-4-ylphenyl)methyl]-1-benzofuran-2-carboxamide has a molecular weight of 400.93 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-methyl-N-[(4-thiomorpholin-4-ylphenyl)methyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 55853908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).