4-O-ethyl 2-O-propan-2-yl 5-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]-3-methylthiophene-2,4-dicarboxylate

C22H27FN2O7S2 — CID 110502584

IUPAC4-O-ethyl 2-O-propan-2-yl 5-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1c(NC(=O)C(CC)NS(=O)(=O)c2ccc(F)cc2)sc(C(=O)OC(C)C)c1C
InChIInChI=1S/C22H27FN2O7S2/c1-6-16(25-34(29,30)15-10-8-14(23)9-11-15)19(26)24-20-17(21(27)31-7-2)13(5)18(33-20)22(28)32-12(3)4/h8-12,16,25H,6-7H2,1-5H3,(H,24,26)
InChIKeySQAILLHAGHHPNA-UHFFFAOYSA-N
MW514.60 g/mol
LogP3.63
Rot. Bonds10

About 4-O-ethyl 2-O-propan-2-yl 5-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]-3-methylthiophene-2,4-dicarboxylate

4-O-ethyl 2-O-propan-2-yl 5-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 110502584) has the molecular formula C22H27FN2O7S2 and a molecular weight of 514.60 g/mol. Its IUPAC name is 4-O-ethyl 2-O-propan-2-yl 5-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-ethyl 2-O-propan-2-yl 5-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID110502584
Molecular FormulaC22H27FN2O7S2
Molecular Weight514.60 g/mol
Exact Mass514.12
IUPAC Name4-O-ethyl 2-O-propan-2-yl 5-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1c(NC(=O)C(CC)NS(=O)(=O)c2ccc(F)cc2)sc(C(=O)OC(C)C)c1C
InChIInChI=1S/C22H27FN2O7S2/c1-6-16(25-34(29,30)15-10-8-14(23)9-11-15)19(26)24-20-17(21(27)31-7-2)13(5)18(33-20)22(28)32-12(3)4/h8-12,16,25H,6-7H2,1-5H3,(H,24,26)
InChIKeySQAILLHAGHHPNA-UHFFFAOYSA-N
XLogP3.63
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.60
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 2-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]-4-phenylthiophene-3-carboxylate
CID 110502542
diethyl 5-[[(2S)-2-(4-fluorophenoxy)propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 1044867
propan-2-yl 3-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]benzoate
CID 110499299
ethyl 2-[(4-fluorophenyl)sulfonylamino]-4,5-dimethylthiophene-3-carboxylate
CID 1247869
2-O-ethyl 4-O-propan-2-yl 5-[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19514466
2-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 110502540
4-O-ethyl 2-O-propan-2-yl 5-[[2-(4-ethoxyphenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19180816
4-O-ethyl 2-O-propan-2-yl 3-methyl-5-[(3-methyl-4-nitrobenzoyl)amino]thiophene-2,4-dicarboxylate
CID 19182096
diethyl 5-[3-(4-fluorophenyl)prop-2-enoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 1106082
4-O-ethyl 2-O-propan-2-yl 5-[(3,4-dimethoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19182080
2-O-ethyl 4-O-propan-2-yl 5-[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19539358
2-[(4-fluorophenyl)sulfonylamino]-N-(2-methyl-4-pyridinyl)butanamide
CID 110499336

Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 2-O-propan-2-yl 5-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of 4-O-ethyl 2-O-propan-2-yl 5-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]-3-methylthiophene-2,4-dicarboxylate (CID 110502584) is 4-O-ethyl 2-O-propan-2-yl 5-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for 4-O-ethyl 2-O-propan-2-yl 5-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for 4-O-ethyl 2-O-propan-2-yl 5-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1c(NC(=O)C(CC)NS(=O)(=O)c2ccc(F)cc2)sc(C(=O)OC(C)C)c1C.
What is the InChIKey of 4-O-ethyl 2-O-propan-2-yl 5-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is SQAILLHAGHHPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O7S2/c1-6-16(25-34(29,30)15-10-8-14(23)9-11-15)19(26)24-20-17(21(27)31-7-2)13(5)18(33-20)22(28)32-12(3)4/h8-12,16,25H,6-7H2,1-5H3,(H,24,26).
What are the key properties of 4-O-ethyl 2-O-propan-2-yl 5-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]-3-methylthiophene-2,4-dicarboxylate?
4-O-ethyl 2-O-propan-2-yl 5-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 514.60 g/mol, XLogP of 3.63, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethyl 2-O-propan-2-yl 5-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 110502584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).