5-cyano-N-[(2R)-2,3-dihydroxypropoxy]-2-[(2-fluoro-4-iodophenyl)methyl]-4-methylthiophene-3-carboxamide

C17H16FIN2O4S — CID 164969979

IUPAC5-cyano-N-[(2R)-2,3-dihydroxypropoxy]-2-[(2-fluoro-4-iodophenyl)methyl]-4-methylthiophene-3-carboxamide
SMILESCc1c(C#N)sc(Cc2ccc(I)cc2F)c1C(=O)NOC[C@H](O)CO
InChIInChI=1S/C17H16FIN2O4S/c1-9-15(6-20)26-14(4-10-2-3-11(19)5-13(10)18)16(9)17(24)21-25-8-12(23)7-22/h2-3,5,12,22-23H,4,7-8H2,1H3,(H,21,24)/t12-/m1/s1
InChIKeyCZKTXMYSIDLBDE-GFCCVEGCSA-N
MW490.29 g/mol
LogP2.28
Rot. Bonds7

About 5-cyano-N-[(2R)-2,3-dihydroxypropoxy]-2-[(2-fluoro-4-iodophenyl)methyl]-4-methylthiophene-3-carboxamide

5-cyano-N-[(2R)-2,3-dihydroxypropoxy]-2-[(2-fluoro-4-iodophenyl)methyl]-4-methylthiophene-3-carboxamide (PubChem CID 164969979) has the molecular formula C17H16FIN2O4S and a molecular weight of 490.29 g/mol. Its IUPAC name is 5-cyano-N-[(2R)-2,3-dihydroxypropoxy]-2-[(2-fluoro-4-iodophenyl)methyl]-4-methylthiophene-3-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[(2R)-2,3-dihydroxypropoxy]-2-[(2-fluoro-4-iodophenyl)methyl]-4-methylthiophene-3-carboxamide
PubChem CID164969979
Molecular FormulaC17H16FIN2O4S
Molecular Weight490.29 g/mol
Exact Mass489.99
IUPAC Name5-cyano-N-[(2R)-2,3-dihydroxypropoxy]-2-[(2-fluoro-4-iodophenyl)methyl]-4-methylthiophene-3-carboxamide
SMILESCc1c(C#N)sc(Cc2ccc(I)cc2F)c1C(=O)NOC[C@H](O)CO
InChIInChI=1S/C17H16FIN2O4S/c1-9-15(6-20)26-14(4-10-2-3-11(19)5-13(10)18)16(9)17(24)21-25-8-12(23)7-22/h2-3,5,12,22-23H,4,7-8H2,1H3,(H,21,24)/t12-/m1/s1
InChIKeyCZKTXMYSIDLBDE-GFCCVEGCSA-N
XLogP2.28
TPSA102.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.29
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-acetyl-4-ethyl-2-[(2-fluoro-4-iodophenyl)methyl]-N-(2-hydroxyethoxy)thiophene-3-carboxamide
CID 165042314
5-acetyl-N-(2,3-dihydroxypropoxy)-4-fluoro-2-(2-fluoro-4-iodoanilino)-1-methylpyrrole-3-carboxamide
CID 74403119
5-acetyl-N-[(2S)-2,3-dihydroxypropoxy]-2-(2-fluoro-4-methylanilino)-4-propan-2-ylthiophene-3-carboxamide
CID 167133101
5-acetyl-N-(2,3-dihydroxypropoxy)-2-(2-fluoro-4-iodoanilino)-1-methylpyrrole-3-carboxamide
CID 74402613
5-bromo-N-(2,3-dihydroxypropoxy)-4-fluoro-2-(2-fluoro-4-iodoanilino)benzamide
CID 22286479
N-(cyclopropylmethoxy)-2-[(2-fluoro-4-iodophenyl)methyl]-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxamide
CID 165073021
6-chloro-N-[(2R)-2,3-dihydroxypropoxy]-3-(2-fluoro-4-iodoanilino)pyridazine-4-carboxamide
CID 59424202
N-(2,3-dihydroxypropoxy)-2-(2-fluoro-4-methylanilino)-5-methylthieno[2,3-b]pyridine-3-carboxamide
CID 142476290
7-bromo-N-[(2R)-2,3-dihydroxypropoxy]-3-(2-fluoro-4-iodoanilino)-1-methylpyrrolo[3,2-c]pyridine-2-carboxamide
CID 59596529
2-(2-chloro-4-iodoanilino)-N-[(2S)-2,3-dihydroxypropoxy]-3,4-difluorobenzamide;2-(2-chloro-4-iodoanilino)-N-[(2R)-2,3-dihydroxypropoxy]-3,4-difluorobenzamide
CID 45481529
N-[(3S)-3,4-dihydroxybutoxy]-4-(2-fluoro-4-iodoanilino)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxamide
CID 25108961
2-(2,3-dihydroxypropoxy)-1-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzoxazol-6-yl]ethanone
CID 159284362

Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[(2R)-2,3-dihydroxypropoxy]-2-[(2-fluoro-4-iodophenyl)methyl]-4-methylthiophene-3-carboxamide?
The IUPAC name of 5-cyano-N-[(2R)-2,3-dihydroxypropoxy]-2-[(2-fluoro-4-iodophenyl)methyl]-4-methylthiophene-3-carboxamide (CID 164969979) is 5-cyano-N-[(2R)-2,3-dihydroxypropoxy]-2-[(2-fluoro-4-iodophenyl)methyl]-4-methylthiophene-3-carboxamide.
What is the SMILES notation for 5-cyano-N-[(2R)-2,3-dihydroxypropoxy]-2-[(2-fluoro-4-iodophenyl)methyl]-4-methylthiophene-3-carboxamide?
The canonical SMILES for 5-cyano-N-[(2R)-2,3-dihydroxypropoxy]-2-[(2-fluoro-4-iodophenyl)methyl]-4-methylthiophene-3-carboxamide is Cc1c(C#N)sc(Cc2ccc(I)cc2F)c1C(=O)NOC[C@H](O)CO.
What is the InChIKey of 5-cyano-N-[(2R)-2,3-dihydroxypropoxy]-2-[(2-fluoro-4-iodophenyl)methyl]-4-methylthiophene-3-carboxamide?
The InChIKey is CZKTXMYSIDLBDE-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H16FIN2O4S/c1-9-15(6-20)26-14(4-10-2-3-11(19)5-13(10)18)16(9)17(24)21-25-8-12(23)7-22/h2-3,5,12,22-23H,4,7-8H2,1H3,(H,21,24)/t12-/m1/s1.
What are the key properties of 5-cyano-N-[(2R)-2,3-dihydroxypropoxy]-2-[(2-fluoro-4-iodophenyl)methyl]-4-methylthiophene-3-carboxamide?
5-cyano-N-[(2R)-2,3-dihydroxypropoxy]-2-[(2-fluoro-4-iodophenyl)methyl]-4-methylthiophene-3-carboxamide has a molecular weight of 490.29 g/mol, XLogP of 2.28, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[(2R)-2,3-dihydroxypropoxy]-2-[(2-fluoro-4-iodophenyl)methyl]-4-methylthiophene-3-carboxamide is sourced from PubChem (CID 164969979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).