N-[4-(2,3-difluoro-4-methylphenyl)-3-(dihydroxymethyl)thiophen-2-yl]-2-hydroxynaphthalene-1-carboxamide

C23H17F2NO4S — CID 123225433

IUPACN-[4-(2,3-difluoro-4-methylphenyl)-3-(dihydroxymethyl)thiophen-2-yl]-2-hydroxynaphthalene-1-carboxamide
SMILESCc1ccc(-c2csc(NC(=O)c3c(O)ccc4ccccc34)c2C(O)O)c(F)c1F
InChIInChI=1S/C23H17F2NO4S/c1-11-6-8-14(20(25)19(11)24)15-10-31-22(18(15)23(29)30)26-21(28)17-13-5-3-2-4-12(13)7-9-16(17)27/h2-10,23,27,29-30H,1H3,(H,26,28)
InChIKeyLSWOFKZMMRLMLZ-UHFFFAOYSA-N
MW441.46 g/mol
LogP5.10
Rot. Bonds4

About N-[4-(2,3-difluoro-4-methylphenyl)-3-(dihydroxymethyl)thiophen-2-yl]-2-hydroxynaphthalene-1-carboxamide

N-[4-(2,3-difluoro-4-methylphenyl)-3-(dihydroxymethyl)thiophen-2-yl]-2-hydroxynaphthalene-1-carboxamide (PubChem CID 123225433) has the molecular formula C23H17F2NO4S and a molecular weight of 441.46 g/mol. Its IUPAC name is N-[4-(2,3-difluoro-4-methylphenyl)-3-(dihydroxymethyl)thiophen-2-yl]-2-hydroxynaphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[4-(2,3-difluoro-4-methylphenyl)-3-(dihydroxymethyl)thiophen-2-yl]-2-hydroxynaphthalene-1-carboxamide
PubChem CID123225433
Molecular FormulaC23H17F2NO4S
Molecular Weight441.46 g/mol
Exact Mass441.08
IUPAC NameN-[4-(2,3-difluoro-4-methylphenyl)-3-(dihydroxymethyl)thiophen-2-yl]-2-hydroxynaphthalene-1-carboxamide
SMILESCc1ccc(-c2csc(NC(=O)c3c(O)ccc4ccccc34)c2C(O)O)c(F)c1F
InChIInChI=1S/C23H17F2NO4S/c1-11-6-8-14(20(25)19(11)24)15-10-31-22(18(15)23(29)30)26-21(28)17-13-5-3-2-4-12(13)7-9-16(17)27/h2-10,23,27,29-30H,1H3,(H,26,28)
InChIKeyLSWOFKZMMRLMLZ-UHFFFAOYSA-N
XLogP5.10
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.46
LogP ≤ 55.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-(2,3-difluoro-4-methylphenyl)-2-[(2-fluoro-6-hydroxybenzoyl)amino]thiophene-3-carboxylic acid
CID 89458409
4-(2,3-difluoro-4-methylphenyl)-2-[(2-hydroxy-3-methylbenzoyl)amino]thiophene-3-carboxylic acid
CID 89458249
2-hydroxy-N-(3-methylphenyl)naphthalene-1-carboxamide
CID 86575396
4-(2,3-difluoro-4-methylphenyl)-2-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid
CID 89458019
4-(2,3-difluoro-4-methylphenyl)-2-[(3-hydroxy-5-nitrosothiophene-2-carbonyl)amino]thiophene-3-carboxylic acid
CID 123420348
N-(4-bromophenyl)-2-hydroxynaphthalene-1-carboxamide
CID 86575073
methyl 4-(2-chlorophenyl)-2-[(2-ethoxynaphthalene-1-carbonyl)amino]thiophene-3-carboxylate
CID 3552609
bis(2-hydroxynaphthalen-1-yl)methanone
CID 68928260
N-(3-chlorophenyl)-2-hydroxynaphthalene-1-carboxamide
CID 19022893
ethyl 4-(2,4-dimethylphenyl)-2-(naphthalene-1-carbonylamino)thiophene-3-carboxylate
CID 19220319
2-hydroxyphenanthrene-1-carbohydrazide
CID 87840739
(3-chlorothiophen-2-yl)-(2-methylnaphthalen-1-yl)methanone
CID 81430771

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,3-difluoro-4-methylphenyl)-3-(dihydroxymethyl)thiophen-2-yl]-2-hydroxynaphthalene-1-carboxamide?
The IUPAC name of N-[4-(2,3-difluoro-4-methylphenyl)-3-(dihydroxymethyl)thiophen-2-yl]-2-hydroxynaphthalene-1-carboxamide (CID 123225433) is N-[4-(2,3-difluoro-4-methylphenyl)-3-(dihydroxymethyl)thiophen-2-yl]-2-hydroxynaphthalene-1-carboxamide.
What is the SMILES notation for N-[4-(2,3-difluoro-4-methylphenyl)-3-(dihydroxymethyl)thiophen-2-yl]-2-hydroxynaphthalene-1-carboxamide?
The canonical SMILES for N-[4-(2,3-difluoro-4-methylphenyl)-3-(dihydroxymethyl)thiophen-2-yl]-2-hydroxynaphthalene-1-carboxamide is Cc1ccc(-c2csc(NC(=O)c3c(O)ccc4ccccc34)c2C(O)O)c(F)c1F.
What is the InChIKey of N-[4-(2,3-difluoro-4-methylphenyl)-3-(dihydroxymethyl)thiophen-2-yl]-2-hydroxynaphthalene-1-carboxamide?
The InChIKey is LSWOFKZMMRLMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F2NO4S/c1-11-6-8-14(20(25)19(11)24)15-10-31-22(18(15)23(29)30)26-21(28)17-13-5-3-2-4-12(13)7-9-16(17)27/h2-10,23,27,29-30H,1H3,(H,26,28).
What are the key properties of N-[4-(2,3-difluoro-4-methylphenyl)-3-(dihydroxymethyl)thiophen-2-yl]-2-hydroxynaphthalene-1-carboxamide?
N-[4-(2,3-difluoro-4-methylphenyl)-3-(dihydroxymethyl)thiophen-2-yl]-2-hydroxynaphthalene-1-carboxamide has a molecular weight of 441.46 g/mol, XLogP of 5.10, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,3-difluoro-4-methylphenyl)-3-(dihydroxymethyl)thiophen-2-yl]-2-hydroxynaphthalene-1-carboxamide is sourced from PubChem (CID 123225433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).