(6R)-2-[[2-(5-fluoro-2-nitrophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C18H18FN3O5S — CID 8873340

IUPAC(6R)-2-[[2-(5-fluoro-2-nitrophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESC[C@@H]1CCc2c(sc(NC(=O)COc3cc(F)ccc3[N+](=O)[O-])c2C(N)=O)C1
InChIInChI=1S/C18H18FN3O5S/c1-9-2-4-11-14(6-9)28-18(16(11)17(20)24)21-15(23)8-27-13-7-10(19)3-5-12(13)22(25)26/h3,5,7,9H,2,4,6,8H2,1H3,(H2,20,24)(H,21,23)/t9-/m1/s1
InChIKeyPIEYLCWMGPAUEI-SECBINFHSA-N
MW407.42 g/mol
LogP3.04
Rot. Bonds6

About (6R)-2-[[2-(5-fluoro-2-nitrophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(6R)-2-[[2-(5-fluoro-2-nitrophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 8873340) has the molecular formula C18H18FN3O5S and a molecular weight of 407.42 g/mol. Its IUPAC name is (6R)-2-[[2-(5-fluoro-2-nitrophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name(6R)-2-[[2-(5-fluoro-2-nitrophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID8873340
Molecular FormulaC18H18FN3O5S
Molecular Weight407.42 g/mol
Exact Mass407.10
IUPAC Name(6R)-2-[[2-(5-fluoro-2-nitrophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESC[C@@H]1CCc2c(sc(NC(=O)COc3cc(F)ccc3[N+](=O)[O-])c2C(N)=O)C1
InChIInChI=1S/C18H18FN3O5S/c1-9-2-4-11-14(6-9)28-18(16(11)17(20)24)21-15(23)8-27-13-7-10(19)3-5-12(13)22(25)26/h3,5,7,9H,2,4,6,8H2,1H3,(H2,20,24)(H,21,23)/t9-/m1/s1
InChIKeyPIEYLCWMGPAUEI-SECBINFHSA-N
XLogP3.04
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6R)-2-[[2-(5-fluoro-2-nitrophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of (6R)-2-[[2-(5-fluoro-2-nitrophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 8873340) is (6R)-2-[[2-(5-fluoro-2-nitrophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for (6R)-2-[[2-(5-fluoro-2-nitrophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for (6R)-2-[[2-(5-fluoro-2-nitrophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is C[C@@H]1CCc2c(sc(NC(=O)COc3cc(F)ccc3[N+](=O)[O-])c2C(N)=O)C1.
What is the InChIKey of (6R)-2-[[2-(5-fluoro-2-nitrophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is PIEYLCWMGPAUEI-SECBINFHSA-N. The full InChI is InChI=1S/C18H18FN3O5S/c1-9-2-4-11-14(6-9)28-18(16(11)17(20)24)21-15(23)8-27-13-7-10(19)3-5-12(13)22(25)26/h3,5,7,9H,2,4,6,8H2,1H3,(H2,20,24)(H,21,23)/t9-/m1/s1.
What are the key properties of (6R)-2-[[2-(5-fluoro-2-nitrophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
(6R)-2-[[2-(5-fluoro-2-nitrophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 407.42 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-2-[[2-(5-fluoro-2-nitrophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 8873340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).