2-[[4-[(2-chloro-6-fluorophenyl)methoxy]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C23H20ClFN2O3S — CID 3682569

IUPAC2-[[4-[(2-chloro-6-fluorophenyl)methoxy]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESNC(=O)c1c(NC(=O)c2ccc(OCc3c(F)cccc3Cl)cc2)sc2c1CCCC2
InChIInChI=1S/C23H20ClFN2O3S/c24-17-5-3-6-18(25)16(17)12-30-14-10-8-13(9-11-14)22(29)27-23-20(21(26)28)15-4-1-2-7-19(15)31-23/h3,5-6,8-11H,1-2,4,7,12H2,(H2,26,28)(H,27,29)
InChIKeyQGNHSDOHZHJDAA-UHFFFAOYSA-N
MW458.94 g/mol
LogP5.35
Rot. Bonds6

About 2-[[4-[(2-chloro-6-fluorophenyl)methoxy]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[[4-[(2-chloro-6-fluorophenyl)methoxy]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 3682569) has the molecular formula C23H20ClFN2O3S and a molecular weight of 458.94 g/mol. Its IUPAC name is 2-[[4-[(2-chloro-6-fluorophenyl)methoxy]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[4-[(2-chloro-6-fluorophenyl)methoxy]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID3682569
Molecular FormulaC23H20ClFN2O3S
Molecular Weight458.94 g/mol
Exact Mass458.09
IUPAC Name2-[[4-[(2-chloro-6-fluorophenyl)methoxy]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESNC(=O)c1c(NC(=O)c2ccc(OCc3c(F)cccc3Cl)cc2)sc2c1CCCC2
InChIInChI=1S/C23H20ClFN2O3S/c24-17-5-3-6-18(25)16(17)12-30-14-10-8-13(9-11-14)22(29)27-23-20(21(26)28)15-4-1-2-7-19(15)31-23/h3,5-6,8-11H,1-2,4,7,12H2,(H2,26,28)(H,27,29)
InChIKeyQGNHSDOHZHJDAA-UHFFFAOYSA-N
XLogP5.35
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.94
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-chloro-6-fluorophenyl)methoxy]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[[4-[(2-chloro-6-fluorophenyl)methoxy]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 3682569) is 2-[[4-[(2-chloro-6-fluorophenyl)methoxy]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[[4-[(2-chloro-6-fluorophenyl)methoxy]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[[4-[(2-chloro-6-fluorophenyl)methoxy]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is NC(=O)c1c(NC(=O)c2ccc(OCc3c(F)cccc3Cl)cc2)sc2c1CCCC2.
What is the InChIKey of 2-[[4-[(2-chloro-6-fluorophenyl)methoxy]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is QGNHSDOHZHJDAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN2O3S/c24-17-5-3-6-18(25)16(17)12-30-14-10-8-13(9-11-14)22(29)27-23-20(21(26)28)15-4-1-2-7-19(15)31-23/h3,5-6,8-11H,1-2,4,7,12H2,(H2,26,28)(H,27,29).
What are the key properties of 2-[[4-[(2-chloro-6-fluorophenyl)methoxy]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[[4-[(2-chloro-6-fluorophenyl)methoxy]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 458.94 g/mol, XLogP of 5.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2-chloro-6-fluorophenyl)methoxy]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 3682569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).