ethyl 2-[(1-benzylpiperidin-4-yl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C24H31N3O2S2 — CID 19654264

IUPACethyl 2-[(1-benzylpiperidin-4-yl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)NC2CCN(Cc3ccccc3)CC2)sc2c1CCCC2
InChIInChI=1S/C24H31N3O2S2/c1-2-29-23(28)21-19-10-6-7-11-20(19)31-22(21)26-24(30)25-18-12-14-27(15-13-18)16-17-8-4-3-5-9-17/h3-5,8-9,18H,2,6-7,10-16H2,1H3,(H2,25,26,30)
InChIKeyFXBKZTLRLJFGQW-UHFFFAOYSA-N
MW457.67 g/mol
LogP4.75
Rot. Bonds6

About ethyl 2-[(1-benzylpiperidin-4-yl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[(1-benzylpiperidin-4-yl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 19654264) has the molecular formula C24H31N3O2S2 and a molecular weight of 457.67 g/mol. Its IUPAC name is ethyl 2-[(1-benzylpiperidin-4-yl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(1-benzylpiperidin-4-yl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID19654264
Molecular FormulaC24H31N3O2S2
Molecular Weight457.67 g/mol
Exact Mass457.19
IUPAC Nameethyl 2-[(1-benzylpiperidin-4-yl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)NC2CCN(Cc3ccccc3)CC2)sc2c1CCCC2
InChIInChI=1S/C24H31N3O2S2/c1-2-29-23(28)21-19-10-6-7-11-20(19)31-22(21)26-24(30)25-18-12-14-27(15-13-18)16-17-8-4-3-5-9-17/h3-5,8-9,18H,2,6-7,10-16H2,1H3,(H2,25,26,30)
InChIKeyFXBKZTLRLJFGQW-UHFFFAOYSA-N
XLogP4.75
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.67
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[(1-benzylpiperidin-4-yl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[(1-benzylpiperidin-4-yl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 2954269
ethyl 2-(cyclododecylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19652540
ethyl 2-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 22198181
ethyl 2-(phenylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 988666
ethyl 2-[[1-[(3-chlorophenyl)methyl]piperidine-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 45009339
ethyl 2-(benzylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2861814
ethyl 2-[[2-(4-benzylpiperidin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4920872
ethyl 2-(methylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3076846
ethyl 2-[(4-benzylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4071851
ethyl 2-(methylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 3076843
ethyl 2-[[2-(benzylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1069047
ethyl 2-(propylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8655566

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1-benzylpiperidin-4-yl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(1-benzylpiperidin-4-yl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 19654264) is ethyl 2-[(1-benzylpiperidin-4-yl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(1-benzylpiperidin-4-yl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(1-benzylpiperidin-4-yl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=S)NC2CCN(Cc3ccccc3)CC2)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[(1-benzylpiperidin-4-yl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is FXBKZTLRLJFGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O2S2/c1-2-29-23(28)21-19-10-6-7-11-20(19)31-22(21)26-24(30)25-18-12-14-27(15-13-18)16-17-8-4-3-5-9-17/h3-5,8-9,18H,2,6-7,10-16H2,1H3,(H2,25,26,30).
What are the key properties of ethyl 2-[(1-benzylpiperidin-4-yl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[(1-benzylpiperidin-4-yl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 457.67 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1-benzylpiperidin-4-yl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 19654264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).