methyl 1-[(4E)-3-methyl-4-(phenylcarbamothioylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carbonyl]piperidine-4-carboxylate

C24H28N4O4S — CID 19162436

IUPACmethyl 1-[(4E)-3-methyl-4-(phenylcarbamothioylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carbonyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)c2oc3c(c2C)/C(=N/NC(=S)Nc2ccccc2)CCC3)CC1
InChIInChI=1S/C24H28N4O4S/c1-15-20-18(26-27-24(33)25-17-7-4-3-5-8-17)9-6-10-19(20)32-21(15)22(29)28-13-11-16(12-14-28)23(30)31-2/h3-5,7-8,16H,6,9-14H2,1-2H3,(H2,25,27,33)/b26-18+
InChIKeyQNRRDIVVQPFJAN-NLRVBDNBSA-N
MW468.58 g/mol
LogP3.64
Rot. Bonds4

About methyl 1-[(4E)-3-methyl-4-(phenylcarbamothioylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carbonyl]piperidine-4-carboxylate

methyl 1-[(4E)-3-methyl-4-(phenylcarbamothioylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carbonyl]piperidine-4-carboxylate (PubChem CID 19162436) has the molecular formula C24H28N4O4S and a molecular weight of 468.58 g/mol. Its IUPAC name is methyl 1-[(4E)-3-methyl-4-(phenylcarbamothioylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(4E)-3-methyl-4-(phenylcarbamothioylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carbonyl]piperidine-4-carboxylate
PubChem CID19162436
Molecular FormulaC24H28N4O4S
Molecular Weight468.58 g/mol
Exact Mass468.18
IUPAC Namemethyl 1-[(4E)-3-methyl-4-(phenylcarbamothioylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carbonyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)c2oc3c(c2C)/C(=N/NC(=S)Nc2ccccc2)CCC3)CC1
InChIInChI=1S/C24H28N4O4S/c1-15-20-18(26-27-24(33)25-17-7-4-3-5-8-17)9-6-10-19(20)32-21(15)22(29)28-13-11-16(12-14-28)23(30)31-2/h3-5,7-8,16H,6,9-14H2,1-2H3,(H2,25,27,33)/b26-18+
InChIKeyQNRRDIVVQPFJAN-NLRVBDNBSA-N
XLogP3.64
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_J(2)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl 1-[(4E)-4-[(2-hydroxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]piperidine-4-carboxylate
CID 19163108
methyl 1-[(4E)-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]piperidine-4-carboxylate
CID 19160927
N-[(E)-[3-methyl-2-(pyrrolidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-phenylacetamide
CID 19159982
(4E)-N-(1-methoxypropan-2-yl)-3-methyl-4-(phenylcarbamothioylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19162435
methyl 1-[(4E)-4-[(5-bromopyridine-3-carbonyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]piperidine-4-carboxylate
CID 19160759
1-[(E)-[2-[[(2,4-dichlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-3-phenylthiourea
CID 19162556
N-[(E)-[2-(azepane-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-hydroxybenzamide
CID 19163174
N-[(E)-[3-methyl-2-(pyrrolidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzenesulfonamide
CID 19159478
4-methyl-N-[(E)-[3-methyl-2-(pyrrolidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
CID 19155280
N-[(E)-[2-(azepane-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-methylbenzamide
CID 19155283
(4E)-4-[(2-chlorobenzoyl)hydrazinylidene]-3-methyl-N-phenyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156818
ethyl N-[(E)-[3-methyl-2-(4-methylpiperidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]carbamate
CID 19162609

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(4E)-3-methyl-4-(phenylcarbamothioylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carbonyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[(4E)-3-methyl-4-(phenylcarbamothioylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carbonyl]piperidine-4-carboxylate (CID 19162436) is methyl 1-[(4E)-3-methyl-4-(phenylcarbamothioylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[(4E)-3-methyl-4-(phenylcarbamothioylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[(4E)-3-methyl-4-(phenylcarbamothioylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carbonyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)c2oc3c(c2C)/C(=N/NC(=S)Nc2ccccc2)CCC3)CC1.
What is the InChIKey of methyl 1-[(4E)-3-methyl-4-(phenylcarbamothioylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carbonyl]piperidine-4-carboxylate?
The InChIKey is QNRRDIVVQPFJAN-NLRVBDNBSA-N. The full InChI is InChI=1S/C24H28N4O4S/c1-15-20-18(26-27-24(33)25-17-7-4-3-5-8-17)9-6-10-19(20)32-21(15)22(29)28-13-11-16(12-14-28)23(30)31-2/h3-5,7-8,16H,6,9-14H2,1-2H3,(H2,25,27,33)/b26-18+.
What are the key properties of methyl 1-[(4E)-3-methyl-4-(phenylcarbamothioylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carbonyl]piperidine-4-carboxylate?
methyl 1-[(4E)-3-methyl-4-(phenylcarbamothioylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carbonyl]piperidine-4-carboxylate has a molecular weight of 468.58 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(4E)-3-methyl-4-(phenylcarbamothioylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 19162436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).