N'-[2-(4-chlorophenyl)sulfanylacetyl]-5-methoxy-2-methyl-1-benzofuran-3-carbohydrazide

C19H17ClN2O4S — CID 78886337

IUPACN'-[2-(4-chlorophenyl)sulfanylacetyl]-5-methoxy-2-methyl-1-benzofuran-3-carbohydrazide
SMILESCOc1ccc2oc(C)c(C(=O)NNC(=O)CSc3ccc(Cl)cc3)c2c1
InChIInChI=1S/C19H17ClN2O4S/c1-11-18(15-9-13(25-2)5-8-16(15)26-11)19(24)22-21-17(23)10-27-14-6-3-12(20)4-7-14/h3-9H,10H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyBMTABKYONBCBRQ-UHFFFAOYSA-N
MW404.88 g/mol
LogP3.96
Rot. Bonds5

About N'-[2-(4-chlorophenyl)sulfanylacetyl]-5-methoxy-2-methyl-1-benzofuran-3-carbohydrazide

N'-[2-(4-chlorophenyl)sulfanylacetyl]-5-methoxy-2-methyl-1-benzofuran-3-carbohydrazide (PubChem CID 78886337) has the molecular formula C19H17ClN2O4S and a molecular weight of 404.88 g/mol. Its IUPAC name is N'-[2-(4-chlorophenyl)sulfanylacetyl]-5-methoxy-2-methyl-1-benzofuran-3-carbohydrazide.

Molecular Properties

Compound NameN'-[2-(4-chlorophenyl)sulfanylacetyl]-5-methoxy-2-methyl-1-benzofuran-3-carbohydrazide
PubChem CID78886337
Molecular FormulaC19H17ClN2O4S
Molecular Weight404.88 g/mol
Exact Mass404.06
IUPAC NameN'-[2-(4-chlorophenyl)sulfanylacetyl]-5-methoxy-2-methyl-1-benzofuran-3-carbohydrazide
SMILESCOc1ccc2oc(C)c(C(=O)NNC(=O)CSc3ccc(Cl)cc3)c2c1
InChIInChI=1S/C19H17ClN2O4S/c1-11-18(15-9-13(25-2)5-8-16(15)26-11)19(24)22-21-17(23)10-27-14-6-3-12(20)4-7-14/h3-9H,10H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyBMTABKYONBCBRQ-UHFFFAOYSA-N
XLogP3.96
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.88
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[2-(4-chlorophenyl)sulfanylacetyl]-5-methoxy-2-methyl-1-benzofuran-3-carbohydrazide?
The IUPAC name of N'-[2-(4-chlorophenyl)sulfanylacetyl]-5-methoxy-2-methyl-1-benzofuran-3-carbohydrazide (CID 78886337) is N'-[2-(4-chlorophenyl)sulfanylacetyl]-5-methoxy-2-methyl-1-benzofuran-3-carbohydrazide.
What is the SMILES notation for N'-[2-(4-chlorophenyl)sulfanylacetyl]-5-methoxy-2-methyl-1-benzofuran-3-carbohydrazide?
The canonical SMILES for N'-[2-(4-chlorophenyl)sulfanylacetyl]-5-methoxy-2-methyl-1-benzofuran-3-carbohydrazide is COc1ccc2oc(C)c(C(=O)NNC(=O)CSc3ccc(Cl)cc3)c2c1.
What is the InChIKey of N'-[2-(4-chlorophenyl)sulfanylacetyl]-5-methoxy-2-methyl-1-benzofuran-3-carbohydrazide?
The InChIKey is BMTABKYONBCBRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O4S/c1-11-18(15-9-13(25-2)5-8-16(15)26-11)19(24)22-21-17(23)10-27-14-6-3-12(20)4-7-14/h3-9H,10H2,1-2H3,(H,21,23)(H,22,24).
What are the key properties of N'-[2-(4-chlorophenyl)sulfanylacetyl]-5-methoxy-2-methyl-1-benzofuran-3-carbohydrazide?
N'-[2-(4-chlorophenyl)sulfanylacetyl]-5-methoxy-2-methyl-1-benzofuran-3-carbohydrazide has a molecular weight of 404.88 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(4-chlorophenyl)sulfanylacetyl]-5-methoxy-2-methyl-1-benzofuran-3-carbohydrazide is sourced from PubChem (CID 78886337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).