methyl 1-[[(E)-1-[4-hydroxy-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophen-3-yl]ethylideneamino]carbamothioyl]piperidine-4-carboxylate

C24H29N3O3S2 — CID 88864056

IUPACmethyl 1-[[(E)-1-[4-hydroxy-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophen-3-yl]ethylideneamino]carbamothioyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=S)N/N=C(\C)c2csc(-c3ccc4c(c3)CCCC4)c2O)CC1
InChIInChI=1S/C24H29N3O3S2/c1-15(25-26-24(31)27-11-9-17(10-12-27)23(29)30-2)20-14-32-22(21(20)28)19-8-7-16-5-3-4-6-18(16)13-19/h7-8,13-14,17,28H,3-6,9-12H2,1-2H3,(H,26,31)/b25-15+
InChIKeySPMAPRCLGBGZKT-MFKUBSTISA-N
MW471.65 g/mol
LogP4.48
Rot. Bonds4

About methyl 1-[[(E)-1-[4-hydroxy-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophen-3-yl]ethylideneamino]carbamothioyl]piperidine-4-carboxylate

methyl 1-[[(E)-1-[4-hydroxy-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophen-3-yl]ethylideneamino]carbamothioyl]piperidine-4-carboxylate (PubChem CID 88864056) has the molecular formula C24H29N3O3S2 and a molecular weight of 471.65 g/mol. Its IUPAC name is methyl 1-[[(E)-1-[4-hydroxy-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophen-3-yl]ethylideneamino]carbamothioyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[(E)-1-[4-hydroxy-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophen-3-yl]ethylideneamino]carbamothioyl]piperidine-4-carboxylate
PubChem CID88864056
Molecular FormulaC24H29N3O3S2
Molecular Weight471.65 g/mol
Exact Mass471.17
IUPAC Namemethyl 1-[[(E)-1-[4-hydroxy-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophen-3-yl]ethylideneamino]carbamothioyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=S)N/N=C(\C)c2csc(-c3ccc4c(c3)CCCC4)c2O)CC1
InChIInChI=1S/C24H29N3O3S2/c1-15(25-26-24(31)27-11-9-17(10-12-27)23(29)30-2)20-14-32-22(21(20)28)19-8-7-16-5-3-4-6-18(16)13-19/h7-8,13-14,17,28H,3-6,9-12H2,1-2H3,(H,26,31)/b25-15+
InChIKeySPMAPRCLGBGZKT-MFKUBSTISA-N
XLogP4.48
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.65
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', '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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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[(E)-1-[4-hydroxy-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophen-3-yl]ethylideneamino]carbamothioyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[[(E)-1-[4-hydroxy-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophen-3-yl]ethylideneamino]carbamothioyl]piperidine-4-carboxylate (CID 88864056) is methyl 1-[[(E)-1-[4-hydroxy-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophen-3-yl]ethylideneamino]carbamothioyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[[(E)-1-[4-hydroxy-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophen-3-yl]ethylideneamino]carbamothioyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[[(E)-1-[4-hydroxy-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophen-3-yl]ethylideneamino]carbamothioyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=S)N/N=C(\C)c2csc(-c3ccc4c(c3)CCCC4)c2O)CC1.
What is the InChIKey of methyl 1-[[(E)-1-[4-hydroxy-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophen-3-yl]ethylideneamino]carbamothioyl]piperidine-4-carboxylate?
The InChIKey is SPMAPRCLGBGZKT-MFKUBSTISA-N. The full InChI is InChI=1S/C24H29N3O3S2/c1-15(25-26-24(31)27-11-9-17(10-12-27)23(29)30-2)20-14-32-22(21(20)28)19-8-7-16-5-3-4-6-18(16)13-19/h7-8,13-14,17,28H,3-6,9-12H2,1-2H3,(H,26,31)/b25-15+.
What are the key properties of methyl 1-[[(E)-1-[4-hydroxy-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophen-3-yl]ethylideneamino]carbamothioyl]piperidine-4-carboxylate?
methyl 1-[[(E)-1-[4-hydroxy-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophen-3-yl]ethylideneamino]carbamothioyl]piperidine-4-carboxylate has a molecular weight of 471.65 g/mol, XLogP of 4.48, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[(E)-1-[4-hydroxy-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophen-3-yl]ethylideneamino]carbamothioyl]piperidine-4-carboxylate is sourced from PubChem (CID 88864056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).