(4E)-N,N-bis(cyanomethyl)-3-methyl-4-(thiophene-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide

C19H17N5O3S — CID 19161333

IUPAC(4E)-N,N-bis(cyanomethyl)-3-methyl-4-(thiophene-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)N(CC#N)CC#N)oc2c1/C(=N/NC(=O)c1cccs1)CCC2
InChIInChI=1S/C19H17N5O3S/c1-12-16-13(22-23-18(25)15-6-3-11-28-15)4-2-5-14(16)27-17(12)19(26)24(9-7-20)10-8-21/h3,6,11H,2,4-5,9-10H2,1H3,(H,23,25)/b22-13+
InChIKeyKAVSTHBALGBBLR-LPYMAVHISA-N
MW395.44 g/mol
LogP2.61
Rot. Bonds5

About (4E)-N,N-bis(cyanomethyl)-3-methyl-4-(thiophene-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide

(4E)-N,N-bis(cyanomethyl)-3-methyl-4-(thiophene-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19161333) has the molecular formula C19H17N5O3S and a molecular weight of 395.44 g/mol. Its IUPAC name is (4E)-N,N-bis(cyanomethyl)-3-methyl-4-(thiophene-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(4E)-N,N-bis(cyanomethyl)-3-methyl-4-(thiophene-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
PubChem CID19161333
Molecular FormulaC19H17N5O3S
Molecular Weight395.44 g/mol
Exact Mass395.11
IUPAC Name(4E)-N,N-bis(cyanomethyl)-3-methyl-4-(thiophene-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)N(CC#N)CC#N)oc2c1/C(=N/NC(=O)c1cccs1)CCC2
InChIInChI=1S/C19H17N5O3S/c1-12-16-13(22-23-18(25)15-6-3-11-28-15)4-2-5-14(16)27-17(12)19(26)24(9-7-20)10-8-21/h3,6,11H,2,4-5,9-10H2,1H3,(H,23,25)/b22-13+
InChIKeyKAVSTHBALGBBLR-LPYMAVHISA-N
XLogP2.61
TPSA122.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4E)-3-methyl-N-propyl-4-(thiophene-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161318
(4E)-3-methyl-N-pyridin-4-yl-4-(thiophene-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161301
(4E)-N-(4-bromophenyl)-3-methyl-4-(thiophene-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161363
(4E)-N-(3,4-dimethylphenyl)-3-methyl-4-(thiophene-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161311
(4E)-N-(3-chloro-4-methylphenyl)-3-methyl-4-(thiophene-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161313
(4E)-N-(2-methoxyphenyl)-3-methyl-4-(thiophene-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161356
(4E)-N-(3-methoxyphenyl)-3-methyl-4-(thiophene-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161303
(4E)-N,N-dibenzyl-4-[(4-hydroxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156285
(4E)-4-[(2-bromobenzoyl)hydrazinylidene]-N,N,3-trimethyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156958
(4E)-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-3-methyl-N-(2-thiophen-2-ylethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161091
N,N-bis(cyanomethyl)thiophene-2-carboxamide
CID 710672
ethyl (4E)-4-[(2-bromobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19157056

Frequently Asked Questions

What is the IUPAC name of (4E)-N,N-bis(cyanomethyl)-3-methyl-4-(thiophene-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The IUPAC name of (4E)-N,N-bis(cyanomethyl)-3-methyl-4-(thiophene-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19161333) is (4E)-N,N-bis(cyanomethyl)-3-methyl-4-(thiophene-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide.
What is the SMILES notation for (4E)-N,N-bis(cyanomethyl)-3-methyl-4-(thiophene-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The canonical SMILES for (4E)-N,N-bis(cyanomethyl)-3-methyl-4-(thiophene-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide is Cc1c(C(=O)N(CC#N)CC#N)oc2c1/C(=N/NC(=O)c1cccs1)CCC2.
What is the InChIKey of (4E)-N,N-bis(cyanomethyl)-3-methyl-4-(thiophene-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The InChIKey is KAVSTHBALGBBLR-LPYMAVHISA-N. The full InChI is InChI=1S/C19H17N5O3S/c1-12-16-13(22-23-18(25)15-6-3-11-28-15)4-2-5-14(16)27-17(12)19(26)24(9-7-20)10-8-21/h3,6,11H,2,4-5,9-10H2,1H3,(H,23,25)/b22-13+.
What are the key properties of (4E)-N,N-bis(cyanomethyl)-3-methyl-4-(thiophene-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
(4E)-N,N-bis(cyanomethyl)-3-methyl-4-(thiophene-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 395.44 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-N,N-bis(cyanomethyl)-3-methyl-4-(thiophene-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19161333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).