ethyl (6R)-2-[(1-ethylpyrazole-4-carbonyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C19H24N4O3S2 — CID 996382

IUPACethyl (6R)-2-[(1-ethylpyrazole-4-carbonyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)NC(=O)c2cnn(CC)c2)sc2c1CC[C@@H](C)C2
InChIInChI=1S/C19H24N4O3S2/c1-4-23-10-12(9-20-23)16(24)21-19(27)22-17-15(18(25)26-5-2)13-7-6-11(3)8-14(13)28-17/h9-11H,4-8H2,1-3H3,(H2,21,22,24,27)/t11-/m1/s1
InChIKeyVCVJBNILDPOYGP-LLVKDONJSA-N
MW420.56 g/mol
LogP3.39
Rot. Bonds5

About ethyl (6R)-2-[(1-ethylpyrazole-4-carbonyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl (6R)-2-[(1-ethylpyrazole-4-carbonyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 996382) has the molecular formula C19H24N4O3S2 and a molecular weight of 420.56 g/mol. Its IUPAC name is ethyl (6R)-2-[(1-ethylpyrazole-4-carbonyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (6R)-2-[(1-ethylpyrazole-4-carbonyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID996382
Molecular FormulaC19H24N4O3S2
Molecular Weight420.56 g/mol
Exact Mass420.13
IUPAC Nameethyl (6R)-2-[(1-ethylpyrazole-4-carbonyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)NC(=O)c2cnn(CC)c2)sc2c1CC[C@@H](C)C2
InChIInChI=1S/C19H24N4O3S2/c1-4-23-10-12(9-20-23)16(24)21-19(27)22-17-15(18(25)26-5-2)13-7-6-11(3)8-14(13)28-17/h9-11H,4-8H2,1-3H3,(H2,21,22,24,27)/t11-/m1/s1
InChIKeyVCVJBNILDPOYGP-LLVKDONJSA-N
XLogP3.39
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-2-[(1-ethylpyrazole-4-carbonyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl (6R)-2-[(1-ethylpyrazole-4-carbonyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 996382) is ethyl (6R)-2-[(1-ethylpyrazole-4-carbonyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl (6R)-2-[(1-ethylpyrazole-4-carbonyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl (6R)-2-[(1-ethylpyrazole-4-carbonyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=S)NC(=O)c2cnn(CC)c2)sc2c1CC[C@@H](C)C2.
What is the InChIKey of ethyl (6R)-2-[(1-ethylpyrazole-4-carbonyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is VCVJBNILDPOYGP-LLVKDONJSA-N. The full InChI is InChI=1S/C19H24N4O3S2/c1-4-23-10-12(9-20-23)16(24)21-19(27)22-17-15(18(25)26-5-2)13-7-6-11(3)8-14(13)28-17/h9-11H,4-8H2,1-3H3,(H2,21,22,24,27)/t11-/m1/s1.
What are the key properties of ethyl (6R)-2-[(1-ethylpyrazole-4-carbonyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl (6R)-2-[(1-ethylpyrazole-4-carbonyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 420.56 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6R)-2-[(1-ethylpyrazole-4-carbonyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 996382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).