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

C18H21IN4O3S2 — CID 3117881

IUPACethyl 2-[(4-iodo-1-methylpyrazole-5-carbonyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)NC(=O)c2c(I)cnn2C)sc2c1CCC(C)C2
InChIInChI=1S/C18H21IN4O3S2/c1-4-26-17(25)13-10-6-5-9(2)7-12(10)28-16(13)22-18(27)21-15(24)14-11(19)8-20-23(14)3/h8-9H,4-7H2,1-3H3,(H2,21,22,24,27)
InChIKeyBVXXVJSLJOMMER-UHFFFAOYSA-N
MW532.43 g/mol
LogP3.51
Rot. Bonds4

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

ethyl 2-[(4-iodo-1-methylpyrazole-5-carbonyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 3117881) has the molecular formula C18H21IN4O3S2 and a molecular weight of 532.43 g/mol. Its IUPAC name is ethyl 2-[(4-iodo-1-methylpyrazole-5-carbonyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-iodo-1-methylpyrazole-5-carbonyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID3117881
Molecular FormulaC18H21IN4O3S2
Molecular Weight532.43 g/mol
Exact Mass532.01
IUPAC Nameethyl 2-[(4-iodo-1-methylpyrazole-5-carbonyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)NC(=O)c2c(I)cnn2C)sc2c1CCC(C)C2
InChIInChI=1S/C18H21IN4O3S2/c1-4-26-17(25)13-10-6-5-9(2)7-12(10)28-16(13)22-18(27)21-15(24)14-11(19)8-20-23(14)3/h8-9H,4-7H2,1-3H3,(H2,21,22,24,27)
InChIKeyBVXXVJSLJOMMER-UHFFFAOYSA-N
XLogP3.51
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.43
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-iodo-1-methylpyrazole-5-carbonyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(4-iodo-1-methylpyrazole-5-carbonyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 3117881) is ethyl 2-[(4-iodo-1-methylpyrazole-5-carbonyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(4-iodo-1-methylpyrazole-5-carbonyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(4-iodo-1-methylpyrazole-5-carbonyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=S)NC(=O)c2c(I)cnn2C)sc2c1CCC(C)C2.
What is the InChIKey of ethyl 2-[(4-iodo-1-methylpyrazole-5-carbonyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is BVXXVJSLJOMMER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21IN4O3S2/c1-4-26-17(25)13-10-6-5-9(2)7-12(10)28-16(13)22-18(27)21-15(24)14-11(19)8-20-23(14)3/h8-9H,4-7H2,1-3H3,(H2,21,22,24,27).
What are the key properties of ethyl 2-[(4-iodo-1-methylpyrazole-5-carbonyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[(4-iodo-1-methylpyrazole-5-carbonyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 532.43 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-iodo-1-methylpyrazole-5-carbonyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 3117881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).