methyl 6-tert-butyl-2-[[1-(difluoromethyl)pyrazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C19H23F2N3O3S — CID 4773425

IUPACmethyl 6-tert-butyl-2-[[1-(difluoromethyl)pyrazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccn(C(F)F)n2)sc2c1CCC(C(C)(C)C)C2
InChIInChI=1S/C19H23F2N3O3S/c1-19(2,3)10-5-6-11-13(9-10)28-16(14(11)17(26)27-4)22-15(25)12-7-8-24(23-12)18(20)21/h7-8,10,18H,5-6,9H2,1-4H3,(H,22,25)
InChIKeyXWIDOUYNTWJQBN-UHFFFAOYSA-N
MW411.47 g/mol
LogP4.53
Rot. Bonds4

About methyl 6-tert-butyl-2-[[1-(difluoromethyl)pyrazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 6-tert-butyl-2-[[1-(difluoromethyl)pyrazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 4773425) has the molecular formula C19H23F2N3O3S and a molecular weight of 411.47 g/mol. Its IUPAC name is methyl 6-tert-butyl-2-[[1-(difluoromethyl)pyrazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-tert-butyl-2-[[1-(difluoromethyl)pyrazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID4773425
Molecular FormulaC19H23F2N3O3S
Molecular Weight411.47 g/mol
Exact Mass411.14
IUPAC Namemethyl 6-tert-butyl-2-[[1-(difluoromethyl)pyrazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccn(C(F)F)n2)sc2c1CCC(C(C)(C)C)C2
InChIInChI=1S/C19H23F2N3O3S/c1-19(2,3)10-5-6-11-13(9-10)28-16(14(11)17(26)27-4)22-15(25)12-7-8-24(23-12)18(20)21/h7-8,10,18H,5-6,9H2,1-4H3,(H,22,25)
InChIKeyXWIDOUYNTWJQBN-UHFFFAOYSA-N
XLogP4.53
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 6-tert-butyl-2-[[1-(difluoromethyl)pyrazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 6-tert-butyl-2-[[1-(difluoromethyl)pyrazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 4773425) is methyl 6-tert-butyl-2-[[1-(difluoromethyl)pyrazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 6-tert-butyl-2-[[1-(difluoromethyl)pyrazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 6-tert-butyl-2-[[1-(difluoromethyl)pyrazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2ccn(C(F)F)n2)sc2c1CCC(C(C)(C)C)C2.
What is the InChIKey of methyl 6-tert-butyl-2-[[1-(difluoromethyl)pyrazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is XWIDOUYNTWJQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2N3O3S/c1-19(2,3)10-5-6-11-13(9-10)28-16(14(11)17(26)27-4)22-15(25)12-7-8-24(23-12)18(20)21/h7-8,10,18H,5-6,9H2,1-4H3,(H,22,25).
What are the key properties of methyl 6-tert-butyl-2-[[1-(difluoromethyl)pyrazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 6-tert-butyl-2-[[1-(difluoromethyl)pyrazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 411.47 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-tert-butyl-2-[[1-(difluoromethyl)pyrazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 4773425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).