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

C24H27BrN4O2S2 — CID 19679257

IUPACethyl 2-[[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)Nc2c(C)nn(Cc3ccc(Br)cc3)c2C)sc2c1CCCC2
InChIInChI=1S/C24H27BrN4O2S2/c1-4-31-23(30)20-18-7-5-6-8-19(18)33-22(20)27-24(32)26-21-14(2)28-29(15(21)3)13-16-9-11-17(25)12-10-16/h9-12H,4-8,13H2,1-3H3,(H2,26,27,32)
InChIKeyHRUJWRNOGKAEIV-UHFFFAOYSA-N
MW547.54 g/mol
LogP6.24
Rot. Bonds6

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

ethyl 2-[[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 19679257) has the molecular formula C24H27BrN4O2S2 and a molecular weight of 547.54 g/mol. Its IUPAC name is ethyl 2-[[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID19679257
Molecular FormulaC24H27BrN4O2S2
Molecular Weight547.54 g/mol
Exact Mass546.08
IUPAC Nameethyl 2-[[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)Nc2c(C)nn(Cc3ccc(Br)cc3)c2C)sc2c1CCCC2
InChIInChI=1S/C24H27BrN4O2S2/c1-4-31-23(30)20-18-7-5-6-8-19(18)33-22(20)27-24(32)26-21-14(2)28-29(15(21)3)13-16-9-11-17(25)12-10-16/h9-12H,4-8,13H2,1-3H3,(H2,26,27,32)
InChIKeyHRUJWRNOGKAEIV-UHFFFAOYSA-N
XLogP6.24
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.54
LogP ≤ 56.24
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-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19677766
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
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-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19677013
ethyl 2-(phenylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 988666
ethyl 2-[[2,6-di(propan-2-yl)phenyl]carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19687902
ethyl 2-(propylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8655566
ethyl 2-[(4-bromo-1-methylpyrazole-3-carbonyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 5295336
ethyl 2-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19264197
ethyl 2-(methylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3076846
ethyl 2-[(5-methyl-2-pyridinyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19686126
ethyl 2-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19677282

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 19679257) is ethyl 2-[[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=S)Nc2c(C)nn(Cc3ccc(Br)cc3)c2C)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is HRUJWRNOGKAEIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrN4O2S2/c1-4-31-23(30)20-18-7-5-6-8-19(18)33-22(20)27-24(32)26-21-14(2)28-29(15(21)3)13-16-9-11-17(25)12-10-16/h9-12H,4-8,13H2,1-3H3,(H2,26,27,32).
What are the key properties of ethyl 2-[[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 547.54 g/mol, XLogP of 6.24, 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-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 19679257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).