methyl 2-[[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C23H25ClN4O2S2 — CID 19676830

IUPACmethyl 2-[[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)Nc2cc(C)n(Cc3ccc(Cl)cc3)n2)sc2c1CCC(C)C2
InChIInChI=1S/C23H25ClN4O2S2/c1-13-4-9-17-18(10-13)32-21(20(17)22(29)30-3)26-23(31)25-19-11-14(2)28(27-19)12-15-5-7-16(24)8-6-15/h5-8,11,13H,4,9-10,12H2,1-3H3,(H2,25,26,27,31)
InChIKeyAWFBWVUZJVIYEW-UHFFFAOYSA-N
MW489.07 g/mol
LogP5.68
Rot. Bonds5

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

methyl 2-[[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 19676830) has the molecular formula C23H25ClN4O2S2 and a molecular weight of 489.07 g/mol. Its IUPAC name is methyl 2-[[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID19676830
Molecular FormulaC23H25ClN4O2S2
Molecular Weight489.07 g/mol
Exact Mass488.11
IUPAC Namemethyl 2-[[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)Nc2cc(C)n(Cc3ccc(Cl)cc3)n2)sc2c1CCC(C)C2
InChIInChI=1S/C23H25ClN4O2S2/c1-13-4-9-17-18(10-13)32-21(20(17)22(29)30-3)26-23(31)25-19-11-14(2)28(27-19)12-15-5-7-16(24)8-6-15/h5-8,11,13H,4,9-10,12H2,1-3H3,(H2,25,26,27,31)
InChIKeyAWFBWVUZJVIYEW-UHFFFAOYSA-N
XLogP5.68
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.07
LogP ≤ 55.68
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-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19676838
methyl 2-[[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19676775
methyl 2-[(4-bromo-3-chlorophenyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19687669
2-[4-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]phenyl]acetic acid
CID 19649127
4-[[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]methyl]benzoic acid
CID 19649063
methyl 2-[(2-hydroxy-4-methylphenyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17381175
methyl 2-(cyclopropylcarbamothioylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3259126
methyl (6S)-6-methyl-2-(pyridin-3-ylmethylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 40576498
methyl (6S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1051230
methyl 2-[(4-ethylbenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19225845
methyl 6-methyl-2-[(3,4,5-trimethoxyphenyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19678032
methyl 2-(3-imidazol-1-ylpropylcarbamothioylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3259125

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 19676830) is methyl 2-[[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=S)Nc2cc(C)n(Cc3ccc(Cl)cc3)n2)sc2c1CCC(C)C2.
What is the InChIKey of methyl 2-[[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is AWFBWVUZJVIYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O2S2/c1-13-4-9-17-18(10-13)32-21(20(17)22(29)30-3)26-23(31)25-19-11-14(2)28(27-19)12-15-5-7-16(24)8-6-15/h5-8,11,13H,4,9-10,12H2,1-3H3,(H2,25,26,27,31).
What are the key properties of methyl 2-[[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 489.07 g/mol, XLogP of 5.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 19676830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).