[2-[(3-acetylphenyl)carbamoyl]thiophen-3-yl]-(4-ethoxy-N-methylanilino)methanesulfinic acid

C23H24N2O5S2 — CID 176947363

IUPAC[2-[(3-acetylphenyl)carbamoyl]thiophen-3-yl]-(4-ethoxy-N-methylanilino)methanesulfinic acid
SMILESCCOc1ccc(N(C)C(c2ccsc2C(=O)Nc2cccc(C(C)=O)c2)S(=O)O)cc1
InChIInChI=1S/C23H24N2O5S2/c1-4-30-19-10-8-18(9-11-19)25(3)23(32(28)29)20-12-13-31-21(20)22(27)24-17-7-5-6-16(14-17)15(2)26/h5-14,23H,4H2,1-3H3,(H,24,27)(H,28,29)
InChIKeyLTIOGZTYTGMRFY-UHFFFAOYSA-N
MW472.59 g/mol
LogP4.96
Rot. Bonds9

About [2-[(3-acetylphenyl)carbamoyl]thiophen-3-yl]-(4-ethoxy-N-methylanilino)methanesulfinic acid

[2-[(3-acetylphenyl)carbamoyl]thiophen-3-yl]-(4-ethoxy-N-methylanilino)methanesulfinic acid (PubChem CID 176947363) has the molecular formula C23H24N2O5S2 and a molecular weight of 472.59 g/mol. Its IUPAC name is [2-[(3-acetylphenyl)carbamoyl]thiophen-3-yl]-(4-ethoxy-N-methylanilino)methanesulfinic acid.

Molecular Properties

Compound Name[2-[(3-acetylphenyl)carbamoyl]thiophen-3-yl]-(4-ethoxy-N-methylanilino)methanesulfinic acid
PubChem CID176947363
Molecular FormulaC23H24N2O5S2
Molecular Weight472.59 g/mol
Exact Mass472.11
IUPAC Name[2-[(3-acetylphenyl)carbamoyl]thiophen-3-yl]-(4-ethoxy-N-methylanilino)methanesulfinic acid
SMILESCCOc1ccc(N(C)C(c2ccsc2C(=O)Nc2cccc(C(C)=O)c2)S(=O)O)cc1
InChIInChI=1S/C23H24N2O5S2/c1-4-30-19-10-8-18(9-11-19)25(3)23(32(28)29)20-12-13-31-21(20)22(27)24-17-7-5-6-16(14-17)15(2)26/h5-14,23H,4H2,1-3H3,(H,24,27)(H,28,29)
InChIKeyLTIOGZTYTGMRFY-UHFFFAOYSA-N
XLogP4.96
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

N-[3-(diethylcarbamoyl)phenyl]-3-[(4-ethoxyphenyl)-methylsulfamoyl]thiophene-2-carboxamide
CID 171727981
3-acetamido-N-(4-ethoxyphenyl)benzamide
CID 17396899
N-[4-[(4-ethoxyphenyl)carbamoyl]phenyl]-3-propan-2-ylthiophene-2-carboxamide
CID 60564468
3-[(4-ethoxybenzoyl)amino]-N-ethyl-N-phenylbenzamide
CID 17221972
3-[(4-ethoxybenzoyl)amino]-N-(4-methoxyphenyl)benzamide
CID 1228510
methyl 3-[[3-[(3-ethoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate
CID 177379015
[1-(3-acetylanilino)-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 6915084
3-[(4-ethoxybenzoyl)amino]-N-methylbenzamide
CID 17233089
2-(4-ethoxyphenoxy)ethyl 3-(thiophene-2-carbonylamino)benzoate
CID 7492050
3-[[3-[[4-(2-methoxyethoxy)phenyl]-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoic acid
CID 174172745
ethyl 3-[(4-ethoxybenzoyl)amino]benzoate
CID 836694
3-[(4-ethoxyphenyl)-methylsulfamoyl]-N-[3-(2H-tetrazol-5-yl)phenyl]thiophene-2-carboxamide
CID 171727968

Frequently Asked Questions

What is the IUPAC name of [2-[(3-acetylphenyl)carbamoyl]thiophen-3-yl]-(4-ethoxy-N-methylanilino)methanesulfinic acid?
The IUPAC name of [2-[(3-acetylphenyl)carbamoyl]thiophen-3-yl]-(4-ethoxy-N-methylanilino)methanesulfinic acid (CID 176947363) is [2-[(3-acetylphenyl)carbamoyl]thiophen-3-yl]-(4-ethoxy-N-methylanilino)methanesulfinic acid.
What is the SMILES notation for [2-[(3-acetylphenyl)carbamoyl]thiophen-3-yl]-(4-ethoxy-N-methylanilino)methanesulfinic acid?
The canonical SMILES for [2-[(3-acetylphenyl)carbamoyl]thiophen-3-yl]-(4-ethoxy-N-methylanilino)methanesulfinic acid is CCOc1ccc(N(C)C(c2ccsc2C(=O)Nc2cccc(C(C)=O)c2)S(=O)O)cc1.
What is the InChIKey of [2-[(3-acetylphenyl)carbamoyl]thiophen-3-yl]-(4-ethoxy-N-methylanilino)methanesulfinic acid?
The InChIKey is LTIOGZTYTGMRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5S2/c1-4-30-19-10-8-18(9-11-19)25(3)23(32(28)29)20-12-13-31-21(20)22(27)24-17-7-5-6-16(14-17)15(2)26/h5-14,23H,4H2,1-3H3,(H,24,27)(H,28,29).
What are the key properties of [2-[(3-acetylphenyl)carbamoyl]thiophen-3-yl]-(4-ethoxy-N-methylanilino)methanesulfinic acid?
[2-[(3-acetylphenyl)carbamoyl]thiophen-3-yl]-(4-ethoxy-N-methylanilino)methanesulfinic acid has a molecular weight of 472.59 g/mol, XLogP of 4.96, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-acetylphenyl)carbamoyl]thiophen-3-yl]-(4-ethoxy-N-methylanilino)methanesulfinic acid is sourced from PubChem (CID 176947363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).