2-(1-benzofuran-2-carbonylamino)-4-(2,6-difluoro-3-pyridinyl)thiophene-3-carboxylic acid;ethane;N-methylethanimidoyl fluoride

C24H22F3N3O4S — CID 143950022

IUPAC2-(1-benzofuran-2-carbonylamino)-4-(2,6-difluoro-3-pyridinyl)thiophene-3-carboxylic acid;ethane;N-methylethanimidoyl fluoride
SMILESC/N=C(\C)F.CC.O=C(Nc1scc(-c2ccc(F)nc2F)c1C(=O)O)c1cc2ccccc2o1
InChIInChI=1S/C19H10F2N2O4S.C3H6FN.C2H6/c20-14-6-5-10(16(21)22-14)11-8-28-18(15(11)19(25)26)23-17(24)13-7-9-3-1-2-4-12(9)27-13;1-3(4)5-2;1-2/h1-8H,(H,23,24)(H,25,26);1-2H3;1-2H3/b;5-3+;
InChIKeyIYTCWTGWSOCWJV-PTDWBMLLSA-N
MW505.52 g/mol
LogP6.82
Rot. Bonds4

About 2-(1-benzofuran-2-carbonylamino)-4-(2,6-difluoro-3-pyridinyl)thiophene-3-carboxylic acid;ethane;N-methylethanimidoyl fluoride

2-(1-benzofuran-2-carbonylamino)-4-(2,6-difluoro-3-pyridinyl)thiophene-3-carboxylic acid;ethane;N-methylethanimidoyl fluoride (PubChem CID 143950022) has the molecular formula C24H22F3N3O4S and a molecular weight of 505.52 g/mol. Its IUPAC name is 2-(1-benzofuran-2-carbonylamino)-4-(2,6-difluoro-3-pyridinyl)thiophene-3-carboxylic acid;ethane;N-methylethanimidoyl fluoride.

Molecular Properties

Compound Name2-(1-benzofuran-2-carbonylamino)-4-(2,6-difluoro-3-pyridinyl)thiophene-3-carboxylic acid;ethane;N-methylethanimidoyl fluoride
PubChem CID143950022
Molecular FormulaC24H22F3N3O4S
Molecular Weight505.52 g/mol
Exact Mass505.13
IUPAC Name2-(1-benzofuran-2-carbonylamino)-4-(2,6-difluoro-3-pyridinyl)thiophene-3-carboxylic acid;ethane;N-methylethanimidoyl fluoride
SMILESC/N=C(\C)F.CC.O=C(Nc1scc(-c2ccc(F)nc2F)c1C(=O)O)c1cc2ccccc2o1
InChIInChI=1S/C19H10F2N2O4S.C3H6FN.C2H6/c20-14-6-5-10(16(21)22-14)11-8-28-18(15(11)19(25)26)23-17(24)13-7-9-3-1-2-4-12(9)27-13;1-3(4)5-2;1-2/h1-8H,(H,23,24)(H,25,26);1-2H3;1-2H3/b;5-3+;
InChIKeyIYTCWTGWSOCWJV-PTDWBMLLSA-N
XLogP6.82
TPSA104.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.52
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(1-benzofuran-2-carbonylamino)-4-phenylthiophene-3-carboxylic acid
CID 2360560
2-(1-benzofuran-2-carbonylamino)-4-(3,4-dichloro-2-methylphenyl)thiophene-3-carboxylic acid
CID 59535990
2-(1-benzofuran-2-carbonylamino)-4-(4-chloro-3,5-difluorophenyl)thiophene-3-carboxylic acid
CID 59536052
2-(1-benzofuran-2-carbonylamino)-4-(2,4-dichloro-3-isocyanophenyl)thiophene-3-carboxylic acid
CID 59536002
2-(1-benzofuran-2-carbonylamino)-4-(7-methoxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid
CID 58295563
2-(1-benzofuran-2-carbonylamino)-4-[(E)-2-(4-fluorophenyl)ethenyl]thiophene-3-carboxylic acid
CID 67204532
2-(1,3-benzoxazole-2-carbonylamino)-4-(2-fluoro-4-methylphenyl)thiophene-3-carboxylic acid
CID 58295584
2-(1,3-benzoxazole-2-carbonylamino)-4-(2-fluorophenyl)thiophene-3-carboxylic acid
CID 70239663
4-(1-benzofuran-2-carbonylamino)-2-(2,5-difluoro-4-methoxyphenyl)thiophene-3-carboxylic acid
CID 58191255
4-(1-benzofuran-2-carbonylamino)-2-(1-benzofuran-2-carbonyloxy)thiophene-3-carboxylic acid
CID 58191467
2-[(7-hydroxy-1-benzofuran-2-carbonyl)amino]-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid
CID 59536011
[2-(1-benzofuran-2-carbonylamino)-4-(4-cyclopropyl-2,3-difluorophenyl)thiophene-3-carbonyl] 2-(1-benzofuran-2-carbonylamino)-4-(4-fluoro-2,3-dimethylphenyl)thiophene-3-carboxylate
CID 87307856

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-2-carbonylamino)-4-(2,6-difluoro-3-pyridinyl)thiophene-3-carboxylic acid;ethane;N-methylethanimidoyl fluoride?
The IUPAC name of 2-(1-benzofuran-2-carbonylamino)-4-(2,6-difluoro-3-pyridinyl)thiophene-3-carboxylic acid;ethane;N-methylethanimidoyl fluoride (CID 143950022) is 2-(1-benzofuran-2-carbonylamino)-4-(2,6-difluoro-3-pyridinyl)thiophene-3-carboxylic acid;ethane;N-methylethanimidoyl fluoride.
What is the SMILES notation for 2-(1-benzofuran-2-carbonylamino)-4-(2,6-difluoro-3-pyridinyl)thiophene-3-carboxylic acid;ethane;N-methylethanimidoyl fluoride?
The canonical SMILES for 2-(1-benzofuran-2-carbonylamino)-4-(2,6-difluoro-3-pyridinyl)thiophene-3-carboxylic acid;ethane;N-methylethanimidoyl fluoride is C/N=C(\C)F.CC.O=C(Nc1scc(-c2ccc(F)nc2F)c1C(=O)O)c1cc2ccccc2o1.
What is the InChIKey of 2-(1-benzofuran-2-carbonylamino)-4-(2,6-difluoro-3-pyridinyl)thiophene-3-carboxylic acid;ethane;N-methylethanimidoyl fluoride?
The InChIKey is IYTCWTGWSOCWJV-PTDWBMLLSA-N. The full InChI is InChI=1S/C19H10F2N2O4S.C3H6FN.C2H6/c20-14-6-5-10(16(21)22-14)11-8-28-18(15(11)19(25)26)23-17(24)13-7-9-3-1-2-4-12(9)27-13;1-3(4)5-2;1-2/h1-8H,(H,23,24)(H,25,26);1-2H3;1-2H3/b;5-3+;.
What are the key properties of 2-(1-benzofuran-2-carbonylamino)-4-(2,6-difluoro-3-pyridinyl)thiophene-3-carboxylic acid;ethane;N-methylethanimidoyl fluoride?
2-(1-benzofuran-2-carbonylamino)-4-(2,6-difluoro-3-pyridinyl)thiophene-3-carboxylic acid;ethane;N-methylethanimidoyl fluoride has a molecular weight of 505.52 g/mol, XLogP of 6.82, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzofuran-2-carbonylamino)-4-(2,6-difluoro-3-pyridinyl)thiophene-3-carboxylic acid;ethane;N-methylethanimidoyl fluoride is sourced from PubChem (CID 143950022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).