methyl 2-[[2-[(3-chlorobenzoyl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C20H17ClF6N2O3S — CID 587199

IUPACmethyl 2-[[2-[(3-chlorobenzoyl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(NC(=O)c2cccc(Cl)c2)(C(F)(F)F)C(F)(F)F)sc2c1CCCC2
InChIInChI=1S/C20H17ClF6N2O3S/c1-32-17(31)14-12-7-2-3-8-13(12)33-16(14)29-18(19(22,23)24,20(25,26)27)28-15(30)10-5-4-6-11(21)9-10/h4-6,9,29H,2-3,7-8H2,1H3,(H,28,30)
InChIKeyDHQXQWYPYHNRLK-UHFFFAOYSA-N
MW514.88 g/mol
LogP5.73
Rot. Bonds5

About methyl 2-[[2-[(3-chlorobenzoyl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[[2-[(3-chlorobenzoyl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 587199) has the molecular formula C20H17ClF6N2O3S and a molecular weight of 514.88 g/mol. Its IUPAC name is methyl 2-[[2-[(3-chlorobenzoyl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[(3-chlorobenzoyl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID587199
Molecular FormulaC20H17ClF6N2O3S
Molecular Weight514.88 g/mol
Exact Mass514.06
IUPAC Namemethyl 2-[[2-[(3-chlorobenzoyl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(NC(=O)c2cccc(Cl)c2)(C(F)(F)F)C(F)(F)F)sc2c1CCCC2
InChIInChI=1S/C20H17ClF6N2O3S/c1-32-17(31)14-12-7-2-3-8-13(12)33-16(14)29-18(19(22,23)24,20(25,26)27)28-15(30)10-5-4-6-11(21)9-10/h4-6,9,29H,2-3,7-8H2,1H3,(H,28,30)
InChIKeyDHQXQWYPYHNRLK-UHFFFAOYSA-N
XLogP5.73
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.88
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(3-chlorobenzoyl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-[(3-chlorobenzoyl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 587199) is methyl 2-[[2-[(3-chlorobenzoyl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[(3-chlorobenzoyl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[(3-chlorobenzoyl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(NC(=O)c2cccc(Cl)c2)(C(F)(F)F)C(F)(F)F)sc2c1CCCC2.
What is the InChIKey of methyl 2-[[2-[(3-chlorobenzoyl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is DHQXQWYPYHNRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF6N2O3S/c1-32-17(31)14-12-7-2-3-8-13(12)33-16(14)29-18(19(22,23)24,20(25,26)27)28-15(30)10-5-4-6-11(21)9-10/h4-6,9,29H,2-3,7-8H2,1H3,(H,28,30).
What are the key properties of methyl 2-[[2-[(3-chlorobenzoyl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[[2-[(3-chlorobenzoyl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 514.88 g/mol, XLogP of 5.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(3-chlorobenzoyl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 587199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).