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

C22H23FN4O2S2 — CID 19677225

IUPACethyl 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)Nc2cnn(Cc3ccc(F)cc3)c2)sc2c1CCCC2
InChIInChI=1S/C22H23FN4O2S2/c1-2-29-21(28)19-17-5-3-4-6-18(17)31-20(19)26-22(30)25-16-11-24-27(13-16)12-14-7-9-15(23)10-8-14/h7-11,13H,2-6,12H2,1H3,(H2,25,26,30)
InChIKeyKLUMHHGYLZANDN-UHFFFAOYSA-N
MW458.58 g/mol
LogP5.00
Rot. Bonds6

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

ethyl 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 19677225) has the molecular formula C22H23FN4O2S2 and a molecular weight of 458.58 g/mol. Its IUPAC name is ethyl 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID19677225
Molecular FormulaC22H23FN4O2S2
Molecular Weight458.58 g/mol
Exact Mass458.12
IUPAC Nameethyl 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)Nc2cnn(Cc3ccc(F)cc3)c2)sc2c1CCCC2
InChIInChI=1S/C22H23FN4O2S2/c1-2-29-21(28)19-17-5-3-4-6-18(17)31-20(19)26-22(30)25-16-11-24-27(13-16)12-14-7-9-15(23)10-8-14/h7-11,13H,2-6,12H2,1H3,(H2,25,26,30)
InChIKeyKLUMHHGYLZANDN-UHFFFAOYSA-N
XLogP5.00
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 55.00
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-ethyl-1H-pyrazol-3-yl)carbonyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2056597
ethyl 2-[({[(1-ethyl-1H-pyrazol-4-yl)carbonyl]amino}carbothioyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5079883
2-[(5-Phenyl-7-trifluoromethyl-4,5,6,7-tetrahydro-pyrazolo[1,5-a]pyrimidine-3-carbonyl)-amino]-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid propyl ester
CID 4526870
Ethyl 2-anilino-4-phenyl-5-(1-phenylpyrazol-3-yl)thiophene-3-carboxylate
CID 164612568
ethyl 2-(1-methyl-1H-pyrazole-5-carboxamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
CID 831280
methyl 2-{[(1-methyl-1H-pyrazol-3-yl)carbamothioyl]amino}-5-phenylthiophene-3-carboxylate
CID 1295382
ethyl 2-({[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]carbamothioyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2205127
methyl 2-{[(1-methyl-1H-pyrazol-3-yl)carbamothioyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2207123
methyl 6-methyl-2-{[(4-methyl-1H-pyrazol-1-yl)carbonothioyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2954899
methyl 2-({[2-(4-bromo-1H-pyrazol-1-yl)ethyl]carbamothioyl}amino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2955074
methyl 2-({[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl](methyl)carbamothioyl}amino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2957123
ethyl 2-({[2-(4-bromo-1H-pyrazol-1-yl)ethyl]carbamothioyl}amino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 2957602

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 19677225) is ethyl 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=S)Nc2cnn(Cc3ccc(F)cc3)c2)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is KLUMHHGYLZANDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O2S2/c1-2-29-21(28)19-17-5-3-4-6-18(17)31-20(19)26-22(30)25-16-11-24-27(13-16)12-14-7-9-15(23)10-8-14/h7-11,13H,2-6,12H2,1H3,(H2,25,26,30).
What are the key properties of ethyl 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 458.58 g/mol, XLogP of 5.00, 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-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 19677225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).