ethyl 2-[[1-[(4-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

C24H28N4O2S2 — CID 19677013

IUPACethyl 2-[[1-[(4-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)Nc2ccn(Cc3ccc(C)cc3)n2)sc2c1CCCCC2
InChIInChI=1S/C24H28N4O2S2/c1-3-30-23(29)21-18-7-5-4-6-8-19(18)32-22(21)26-24(31)25-20-13-14-28(27-20)15-17-11-9-16(2)10-12-17/h9-14H,3-8,15H2,1-2H3,(H2,25,26,27,31)
InChIKeyJNPKIDJZOFQRJF-UHFFFAOYSA-N
MW468.65 g/mol
LogP5.56
Rot. Bonds6

About ethyl 2-[[1-[(4-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

ethyl 2-[[1-[(4-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 19677013) has the molecular formula C24H28N4O2S2 and a molecular weight of 468.65 g/mol. Its IUPAC name is ethyl 2-[[1-[(4-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[1-[(4-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
PubChem CID19677013
Molecular FormulaC24H28N4O2S2
Molecular Weight468.65 g/mol
Exact Mass468.17
IUPAC Nameethyl 2-[[1-[(4-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)Nc2ccn(Cc3ccc(C)cc3)n2)sc2c1CCCCC2
InChIInChI=1S/C24H28N4O2S2/c1-3-30-23(29)21-18-7-5-4-6-8-19(18)32-22(21)26-24(31)25-20-13-14-28(27-20)15-17-11-9-16(2)10-12-17/h9-14H,3-8,15H2,1-2H3,(H2,25,26,27,31)
InChIKeyJNPKIDJZOFQRJF-UHFFFAOYSA-N
XLogP5.56
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.65
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19677277
ethyl 2-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19677282
ethyl 2-[(5-methyl-2-pyridinyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19686126
ethyl 2-[[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19676838
ethyl 2-[[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19679257
ethyl 2-(methylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3076846
ethyl 2-(phenylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 988666
ethyl 2-[[1-[(4-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 19677009
ethyl 2-[[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19677766
ethyl 2-(propylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8655566
ethyl 2-[(1-benzylpiperidin-4-yl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19654264
ethyl 2-[[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19676956

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-[(4-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[1-[(4-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 19677013) is ethyl 2-[[1-[(4-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[1-[(4-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[1-[(4-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=S)Nc2ccn(Cc3ccc(C)cc3)n2)sc2c1CCCCC2.
What is the InChIKey of ethyl 2-[[1-[(4-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The InChIKey is JNPKIDJZOFQRJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2S2/c1-3-30-23(29)21-18-7-5-4-6-8-19(18)32-22(21)26-24(31)25-20-13-14-28(27-20)15-17-11-9-16(2)10-12-17/h9-14H,3-8,15H2,1-2H3,(H2,25,26,27,31).
What are the key properties of ethyl 2-[[1-[(4-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
ethyl 2-[[1-[(4-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 468.65 g/mol, XLogP of 5.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-[(4-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 19677013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).