N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-6-methoxy-3-phenyl-1-benzofuran-2-carboxamide

C22H20N4O3S — CID 56576859

IUPACN-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-6-methoxy-3-phenyl-1-benzofuran-2-carboxamide
SMILESCOc1ccc2c(-c3ccccc3)c(C(=O)NCc3n[nH]c(=S)n3C3CC3)oc2c1
InChIInChI=1S/C22H20N4O3S/c1-28-15-9-10-16-17(11-15)29-20(19(16)13-5-3-2-4-6-13)21(27)23-12-18-24-25-22(30)26(18)14-7-8-14/h2-6,9-11,14H,7-8,12H2,1H3,(H,23,27)(H,25,30)
InChIKeyVWYCSIAPCCVLPM-UHFFFAOYSA-N
MW420.49 g/mol
LogP4.63
Rot. Bonds6

About N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-6-methoxy-3-phenyl-1-benzofuran-2-carboxamide

N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-6-methoxy-3-phenyl-1-benzofuran-2-carboxamide (PubChem CID 56576859) has the molecular formula C22H20N4O3S and a molecular weight of 420.49 g/mol. Its IUPAC name is N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-6-methoxy-3-phenyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-6-methoxy-3-phenyl-1-benzofuran-2-carboxamide
PubChem CID56576859
Molecular FormulaC22H20N4O3S
Molecular Weight420.49 g/mol
Exact Mass420.13
IUPAC NameN-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-6-methoxy-3-phenyl-1-benzofuran-2-carboxamide
SMILESCOc1ccc2c(-c3ccccc3)c(C(=O)NCc3n[nH]c(=S)n3C3CC3)oc2c1
InChIInChI=1S/C22H20N4O3S/c1-28-15-9-10-16-17(11-15)29-20(19(16)13-5-3-2-4-6-13)21(27)23-12-18-24-25-22(30)26(18)14-7-8-14/h2-6,9-11,14H,7-8,12H2,1H3,(H,23,27)(H,25,30)
InChIKeyVWYCSIAPCCVLPM-UHFFFAOYSA-N
XLogP4.63
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(4-hydroxypyrrolidin-3-yl)methyl]-6-methoxy-3-phenyl-1-benzofuran-2-carboxamide
CID 120947243
N-[2-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]-4-phenylbenzamide
CID 56546926
N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(4-methoxyphenyl)-2-methylpropanamide
CID 99717323
3-(cyclohexylsulfanylmethyl)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-benzofuran-2-carboxamide
CID 56576571
N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-(difluoromethoxy)benzamide
CID 99805745
N-(3,3-dichlorocyclobutyl)-6-methoxy-3-phenyl-1-benzofuran-2-carboxamide
CID 167854184
N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3,4,5-triethoxybenzamide
CID 56537982
(4-aminopiperidin-1-yl)-(6-methoxy-3-phenyl-1-benzofuran-2-yl)methanone
CID 119374183
N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 56537599
6-methoxy-N-methyl-3-phenyl-N-pyrrolidin-3-yl-1-benzofuran-2-carboxamide;hydrochloride
CID 119551546
(6-methoxy-3-phenyl-1-benzofuran-2-yl)-(3-methylpyrrolidin-1-yl)methanone
CID 86878769
N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(2-phenylindol-1-yl)acetamide
CID 56576153

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-6-methoxy-3-phenyl-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-6-methoxy-3-phenyl-1-benzofuran-2-carboxamide (CID 56576859) is N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-6-methoxy-3-phenyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-6-methoxy-3-phenyl-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-6-methoxy-3-phenyl-1-benzofuran-2-carboxamide is COc1ccc2c(-c3ccccc3)c(C(=O)NCc3n[nH]c(=S)n3C3CC3)oc2c1.
What is the InChIKey of N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-6-methoxy-3-phenyl-1-benzofuran-2-carboxamide?
The InChIKey is VWYCSIAPCCVLPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3S/c1-28-15-9-10-16-17(11-15)29-20(19(16)13-5-3-2-4-6-13)21(27)23-12-18-24-25-22(30)26(18)14-7-8-14/h2-6,9-11,14H,7-8,12H2,1H3,(H,23,27)(H,25,30).
What are the key properties of N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-6-methoxy-3-phenyl-1-benzofuran-2-carboxamide?
N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-6-methoxy-3-phenyl-1-benzofuran-2-carboxamide has a molecular weight of 420.49 g/mol, XLogP of 4.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-6-methoxy-3-phenyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 56576859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).