N-(2-amino-1-cyclopropylethyl)-3-[(2-fluorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxamide

C21H21FN2O2S — CID 119617081

IUPACN-(2-amino-1-cyclopropylethyl)-3-[(2-fluorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxamide
SMILESNCC(NC(=O)c1oc2ccccc2c1CSc1ccccc1F)C1CC1
InChIInChI=1S/C21H21FN2O2S/c22-16-6-2-4-8-19(16)27-12-15-14-5-1-3-7-18(14)26-20(15)21(25)24-17(11-23)13-9-10-13/h1-8,13,17H,9-12,23H2,(H,24,25)
InChIKeyYJLNIBKEAPIRKM-UHFFFAOYSA-N
MW384.48 g/mol
LogP4.33
Rot. Bonds7

About N-(2-amino-1-cyclopropylethyl)-3-[(2-fluorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxamide

N-(2-amino-1-cyclopropylethyl)-3-[(2-fluorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxamide (PubChem CID 119617081) has the molecular formula C21H21FN2O2S and a molecular weight of 384.48 g/mol. Its IUPAC name is N-(2-amino-1-cyclopropylethyl)-3-[(2-fluorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-(2-amino-1-cyclopropylethyl)-3-[(2-fluorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxamide
PubChem CID119617081
Molecular FormulaC21H21FN2O2S
Molecular Weight384.48 g/mol
Exact Mass384.13
IUPAC NameN-(2-amino-1-cyclopropylethyl)-3-[(2-fluorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxamide
SMILESNCC(NC(=O)c1oc2ccccc2c1CSc1ccccc1F)C1CC1
InChIInChI=1S/C21H21FN2O2S/c22-16-6-2-4-8-19(16)27-12-15-14-5-1-3-7-18(14)26-20(15)21(25)24-17(11-23)13-9-10-13/h1-8,13,17H,9-12,23H2,(H,24,25)
InChIKeyYJLNIBKEAPIRKM-UHFFFAOYSA-N
XLogP4.33
TPSA68.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-amino-1-cyclopropylethyl)-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide
CID 119614460
N-(2-amino-1-cyclopropylethyl)-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide;hydrochloride
CID 119614459
N-(4-aminocyclohexyl)-3-[(2-fluorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxamide;hydrochloride
CID 119478417
3-[(2-fluorophenyl)sulfanylmethyl]-N-(pyrrolidin-2-ylmethyl)-1-benzofuran-2-carboxamide;hydrochloride
CID 119514043
3-[(2-fluorophenyl)sulfanylmethyl]-N-piperidin-3-yl-1-benzofuran-2-carboxamide;hydrochloride
CID 119428507
N-(2-amino-1-cyclohexylethyl)-3-methyl-1-benzofuran-2-carboxamide;hydrochloride
CID 119592038
N-(2-amino-1-cyclopropylethyl)-2-fluorobenzamide
CID 65188796
N-(2-amino-1-cyclopropylethyl)-5-(2-fluorophenyl)furan-2-carboxamide;hydrochloride
CID 119613475
N-(2-amino-1-cyclopropylethyl)-4-methyl-2-oxochromene-3-carboxamide
CID 119616565
3-(cyclohexylsulfanylmethyl)-N-(2-fluorophenyl)-1-benzofuran-2-carboxamide
CID 3962971
N-(2-amino-1-cyclopropylethyl)-2-methylsulfanylbenzamide;hydrochloride
CID 119614072
N-(2-amino-1-cyclopropylethyl)-3,7-dimethyl-1-benzofuran-2-carboxamide
CID 119617716

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-1-cyclopropylethyl)-3-[(2-fluorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-(2-amino-1-cyclopropylethyl)-3-[(2-fluorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxamide (CID 119617081) is N-(2-amino-1-cyclopropylethyl)-3-[(2-fluorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-(2-amino-1-cyclopropylethyl)-3-[(2-fluorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-(2-amino-1-cyclopropylethyl)-3-[(2-fluorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxamide is NCC(NC(=O)c1oc2ccccc2c1CSc1ccccc1F)C1CC1.
What is the InChIKey of N-(2-amino-1-cyclopropylethyl)-3-[(2-fluorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxamide?
The InChIKey is YJLNIBKEAPIRKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O2S/c22-16-6-2-4-8-19(16)27-12-15-14-5-1-3-7-18(14)26-20(15)21(25)24-17(11-23)13-9-10-13/h1-8,13,17H,9-12,23H2,(H,24,25).
What are the key properties of N-(2-amino-1-cyclopropylethyl)-3-[(2-fluorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxamide?
N-(2-amino-1-cyclopropylethyl)-3-[(2-fluorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxamide has a molecular weight of 384.48 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-1-cyclopropylethyl)-3-[(2-fluorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 119617081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).