2-[2-[[5-ethyl-3-[4-[4-(fluoromethyl)phenyl]benzoyl]thiophen-2-yl]amino]-2-oxoethyl]sulfanylacetic acid

C24H22FNO4S2 — CID 69193124

IUPAC2-[2-[[5-ethyl-3-[4-[4-(fluoromethyl)phenyl]benzoyl]thiophen-2-yl]amino]-2-oxoethyl]sulfanylacetic acid
SMILESCCc1cc(C(=O)c2ccc(-c3ccc(CF)cc3)cc2)c(NC(=O)CSCC(=O)O)s1
InChIInChI=1S/C24H22FNO4S2/c1-2-19-11-20(24(32-19)26-21(27)13-31-14-22(28)29)23(30)18-9-7-17(8-10-18)16-5-3-15(12-25)4-6-16/h3-11H,2,12-14H2,1H3,(H,26,27)(H,28,29)
InChIKeySACKKCUBDQCBSB-UHFFFAOYSA-N
MW471.58 g/mol
LogP5.43
Rot. Bonds10

About 2-[2-[[5-ethyl-3-[4-[4-(fluoromethyl)phenyl]benzoyl]thiophen-2-yl]amino]-2-oxoethyl]sulfanylacetic acid

2-[2-[[5-ethyl-3-[4-[4-(fluoromethyl)phenyl]benzoyl]thiophen-2-yl]amino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 69193124) has the molecular formula C24H22FNO4S2 and a molecular weight of 471.58 g/mol. Its IUPAC name is 2-[2-[[5-ethyl-3-[4-[4-(fluoromethyl)phenyl]benzoyl]thiophen-2-yl]amino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[[5-ethyl-3-[4-[4-(fluoromethyl)phenyl]benzoyl]thiophen-2-yl]amino]-2-oxoethyl]sulfanylacetic acid
PubChem CID69193124
Molecular FormulaC24H22FNO4S2
Molecular Weight471.58 g/mol
Exact Mass471.10
IUPAC Name2-[2-[[5-ethyl-3-[4-[4-(fluoromethyl)phenyl]benzoyl]thiophen-2-yl]amino]-2-oxoethyl]sulfanylacetic acid
SMILESCCc1cc(C(=O)c2ccc(-c3ccc(CF)cc3)cc2)c(NC(=O)CSCC(=O)O)s1
InChIInChI=1S/C24H22FNO4S2/c1-2-19-11-20(24(32-19)26-21(27)13-31-14-22(28)29)23(30)18-9-7-17(8-10-18)16-5-3-15(12-25)4-6-16/h3-11H,2,12-14H2,1H3,(H,26,27)(H,28,29)
InChIKeySACKKCUBDQCBSB-UHFFFAOYSA-N
XLogP5.43
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.58
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[[5-ethyl-3-[3-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-oxoethyl]sulfanylacetic acid
CID 59233522
2-[4-[[5-ethyl-3-[4-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-methyl-4-oxobutyl]sulfanylacetic acid
CID 69186188
2-[2-[[5-ethyl-3-(4-methoxybenzoyl)thiophen-2-yl]amino]-2-oxoethyl]sulfanylpropanoic acid
CID 59233518
2-[2-[[3-(1-benzofuran-2-carbonyl)-5-ethylthiophen-2-yl]amino]-2-oxoethyl]sulfanylacetic acid;2-[4-[2-[[5-methyl-3-[4-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-oxoethyl]sulfanylphenoxy]acetic acid
CID 158282692
5-[[3-(4-chlorobenzoyl)-5-ethylthiophen-2-yl]amino]-3,3-dimethyl-5-oxopentanoic acid;ethane
CID 143691538
5-[[3-(3,4-dichlorobenzoyl)-5-ethylthiophen-2-yl]amino]-3,3-dimethyl-5-oxopentanoic acid;2-[2-[[3-(3,4-dichlorobenzoyl)-5-ethylthiophen-2-yl]amino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid
CID 87719544
2-[2-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]-2-oxoethyl]sulfanylacetic acid
CID 104569937
N-[5-ethyl-3-(4-methoxybenzoyl)thiophen-2-yl]-2-phenoxyacetamide
CID 2814367
(2S)-2-[[2-[[5-ethyl-3-[4-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-oxoethyl]amino]butanoic acid
CID 59233467
N-[5-ethyl-3-(4-methoxybenzoyl)thiophen-2-yl]-4-methoxybenzamide
CID 2814381
methyl 5-ethyl-2-[(4-phenylbenzoyl)amino]thiophene-3-carboxylate
CID 1014668
5-[[5-ethyl-3-(4-methoxybenzoyl)thiophen-2-yl]amino]-3,3-dimethyl-5-oxopentanoic acid;4-[[5-ethyl-3-(4-methoxybenzoyl)thiophen-2-yl]amino]-4-oxobutanoic acid;2-[2-[[5-ethyl-3-(4-methoxybenzoyl)thiophen-2-yl]amino]-2-oxoethoxy]acetic acid;2-[2-[[5-ethyl-3-(4-methoxybenzoyl)thiophen-2-yl]amino]-2-oxoethyl]sulfanylacetic acid;3-[[5-ethyl-3-(4-methoxybenzoyl)thiophen-2-yl]carbamoyl]pyrazine-2-carboxylic acid
CID 162048560

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-ethyl-3-[4-[4-(fluoromethyl)phenyl]benzoyl]thiophen-2-yl]amino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[[5-ethyl-3-[4-[4-(fluoromethyl)phenyl]benzoyl]thiophen-2-yl]amino]-2-oxoethyl]sulfanylacetic acid (CID 69193124) is 2-[2-[[5-ethyl-3-[4-[4-(fluoromethyl)phenyl]benzoyl]thiophen-2-yl]amino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[[5-ethyl-3-[4-[4-(fluoromethyl)phenyl]benzoyl]thiophen-2-yl]amino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[[5-ethyl-3-[4-[4-(fluoromethyl)phenyl]benzoyl]thiophen-2-yl]amino]-2-oxoethyl]sulfanylacetic acid is CCc1cc(C(=O)c2ccc(-c3ccc(CF)cc3)cc2)c(NC(=O)CSCC(=O)O)s1.
What is the InChIKey of 2-[2-[[5-ethyl-3-[4-[4-(fluoromethyl)phenyl]benzoyl]thiophen-2-yl]amino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is SACKKCUBDQCBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FNO4S2/c1-2-19-11-20(24(32-19)26-21(27)13-31-14-22(28)29)23(30)18-9-7-17(8-10-18)16-5-3-15(12-25)4-6-16/h3-11H,2,12-14H2,1H3,(H,26,27)(H,28,29).
What are the key properties of 2-[2-[[5-ethyl-3-[4-[4-(fluoromethyl)phenyl]benzoyl]thiophen-2-yl]amino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[[5-ethyl-3-[4-[4-(fluoromethyl)phenyl]benzoyl]thiophen-2-yl]amino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 471.58 g/mol, XLogP of 5.43, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-ethyl-3-[4-[4-(fluoromethyl)phenyl]benzoyl]thiophen-2-yl]amino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 69193124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).