2-methoxyethyl 3-[5-[(3,5-difluoro-4-pyridinyl)carbamoyl]thiophen-2-yl]-4-methylbenzoate

C21H18F2N2O4S — CID 11510295

IUPAC2-methoxyethyl 3-[5-[(3,5-difluoro-4-pyridinyl)carbamoyl]thiophen-2-yl]-4-methylbenzoate
SMILESCOCCOC(=O)c1ccc(C)c(-c2ccc(C(=O)Nc3c(F)cncc3F)s2)c1
InChIInChI=1S/C21H18F2N2O4S/c1-12-3-4-13(21(27)29-8-7-28-2)9-14(12)17-5-6-18(30-17)20(26)25-19-15(22)10-24-11-16(19)23/h3-6,9-11H,7-8H2,1-2H3,(H,24,25,26)
InChIKeyHPOVNSVWDXOZEN-UHFFFAOYSA-N
MW432.45 g/mol
LogP4.45
Rot. Bonds7

About 2-methoxyethyl 3-[5-[(3,5-difluoro-4-pyridinyl)carbamoyl]thiophen-2-yl]-4-methylbenzoate

2-methoxyethyl 3-[5-[(3,5-difluoro-4-pyridinyl)carbamoyl]thiophen-2-yl]-4-methylbenzoate (PubChem CID 11510295) has the molecular formula C21H18F2N2O4S and a molecular weight of 432.45 g/mol. Its IUPAC name is 2-methoxyethyl 3-[5-[(3,5-difluoro-4-pyridinyl)carbamoyl]thiophen-2-yl]-4-methylbenzoate.

Molecular Properties

Compound Name2-methoxyethyl 3-[5-[(3,5-difluoro-4-pyridinyl)carbamoyl]thiophen-2-yl]-4-methylbenzoate
PubChem CID11510295
Molecular FormulaC21H18F2N2O4S
Molecular Weight432.45 g/mol
Exact Mass432.10
IUPAC Name2-methoxyethyl 3-[5-[(3,5-difluoro-4-pyridinyl)carbamoyl]thiophen-2-yl]-4-methylbenzoate
SMILESCOCCOC(=O)c1ccc(C)c(-c2ccc(C(=O)Nc3c(F)cncc3F)s2)c1
InChIInChI=1S/C21H18F2N2O4S/c1-12-3-4-13(21(27)29-8-7-28-2)9-14(12)17-5-6-18(30-17)20(26)25-19-15(22)10-24-11-16(19)23/h3-6,9-11H,7-8H2,1-2H3,(H,24,25,26)
InChIKeyHPOVNSVWDXOZEN-UHFFFAOYSA-N
XLogP4.45
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Sovesudil
CID 68245749
2-Methoxyethyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate
CID 71115438
2-Propan-2-yloxyethyl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate
CID 71135748
Oxolan-2-ylmethyl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate
CID 71140511
5-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]pyridine-2-carboxamide
CID 127029799
4-Methyl-3-[5-(3-methyl-pyridin-4-ylcarbamoyl)-thiophen-2-yl]-benzoic acid methyl ester
CID 11710361
5-(5-pyridin-4-ylthiophen-2-yl)-3H-2-benzofuran-1-one
CID 127029800
5-Ethoxycarbonyl-2-(4-fluorophenyl)-3-(pyridin-4-yl)thiophene
CID 21988507
Ethyl 4-(3,4-dimethylphenyl)-2-(nicotinamido)thiophene-3-carboxylate
CID 1042717
Methyl 4-({[5-(thiophen-3-yl)pyridin-3-yl]methyl}carbamoyl)benzoate
CID 76151060
Methyl 4-({[2-(thiophen-3-yl)pyridin-4-yl]methyl}carbamoyl)benzoate
CID 91625625
Methyl 4-(((2-(thiophen-2-yl)pyridin-3-yl)methyl)carbamoyl)benzoate
CID 91625756

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 3-[5-[(3,5-difluoro-4-pyridinyl)carbamoyl]thiophen-2-yl]-4-methylbenzoate?
The IUPAC name of 2-methoxyethyl 3-[5-[(3,5-difluoro-4-pyridinyl)carbamoyl]thiophen-2-yl]-4-methylbenzoate (CID 11510295) is 2-methoxyethyl 3-[5-[(3,5-difluoro-4-pyridinyl)carbamoyl]thiophen-2-yl]-4-methylbenzoate.
What is the SMILES notation for 2-methoxyethyl 3-[5-[(3,5-difluoro-4-pyridinyl)carbamoyl]thiophen-2-yl]-4-methylbenzoate?
The canonical SMILES for 2-methoxyethyl 3-[5-[(3,5-difluoro-4-pyridinyl)carbamoyl]thiophen-2-yl]-4-methylbenzoate is COCCOC(=O)c1ccc(C)c(-c2ccc(C(=O)Nc3c(F)cncc3F)s2)c1.
What is the InChIKey of 2-methoxyethyl 3-[5-[(3,5-difluoro-4-pyridinyl)carbamoyl]thiophen-2-yl]-4-methylbenzoate?
The InChIKey is HPOVNSVWDXOZEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N2O4S/c1-12-3-4-13(21(27)29-8-7-28-2)9-14(12)17-5-6-18(30-17)20(26)25-19-15(22)10-24-11-16(19)23/h3-6,9-11H,7-8H2,1-2H3,(H,24,25,26).
What are the key properties of 2-methoxyethyl 3-[5-[(3,5-difluoro-4-pyridinyl)carbamoyl]thiophen-2-yl]-4-methylbenzoate?
2-methoxyethyl 3-[5-[(3,5-difluoro-4-pyridinyl)carbamoyl]thiophen-2-yl]-4-methylbenzoate has a molecular weight of 432.45 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 3-[5-[(3,5-difluoro-4-pyridinyl)carbamoyl]thiophen-2-yl]-4-methylbenzoate is sourced from PubChem (CID 11510295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).