3-methyl-5-[(4-methylphenyl)sulfonylamino]-4-[(2-methylpropan-2-yl)oxycarbonyl]thiophene-2-carboxylic acid

C18H21NO6S2 — CID 54423033

IUPAC3-methyl-5-[(4-methylphenyl)sulfonylamino]-4-[(2-methylpropan-2-yl)oxycarbonyl]thiophene-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)Nc2sc(C(=O)O)c(C)c2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H21NO6S2/c1-10-6-8-12(9-7-10)27(23,24)19-15-13(17(22)25-18(3,4)5)11(2)14(26-15)16(20)21/h6-9,19H,1-5H3,(H,20,21)
InChIKeyWCCYKIAWSPDEDM-UHFFFAOYSA-N
MW411.50 g/mol
LogP3.82
Rot. Bonds5

About 3-methyl-5-[(4-methylphenyl)sulfonylamino]-4-[(2-methylpropan-2-yl)oxycarbonyl]thiophene-2-carboxylic acid

3-methyl-5-[(4-methylphenyl)sulfonylamino]-4-[(2-methylpropan-2-yl)oxycarbonyl]thiophene-2-carboxylic acid (PubChem CID 54423033) has the molecular formula C18H21NO6S2 and a molecular weight of 411.50 g/mol. Its IUPAC name is 3-methyl-5-[(4-methylphenyl)sulfonylamino]-4-[(2-methylpropan-2-yl)oxycarbonyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-[(4-methylphenyl)sulfonylamino]-4-[(2-methylpropan-2-yl)oxycarbonyl]thiophene-2-carboxylic acid
PubChem CID54423033
Molecular FormulaC18H21NO6S2
Molecular Weight411.50 g/mol
Exact Mass411.08
IUPAC Name3-methyl-5-[(4-methylphenyl)sulfonylamino]-4-[(2-methylpropan-2-yl)oxycarbonyl]thiophene-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)Nc2sc(C(=O)O)c(C)c2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H21NO6S2/c1-10-6-8-12(9-7-10)27(23,24)19-15-13(17(22)25-18(3,4)5)11(2)14(26-15)16(20)21/h6-9,19H,1-5H3,(H,20,21)
InChIKeyWCCYKIAWSPDEDM-UHFFFAOYSA-N
XLogP3.82
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(4-methylphenyl)sulfonylamino]-4-[(2-methylpropan-2-yl)oxycarbonyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-methyl-5-[(4-methylphenyl)sulfonylamino]-4-[(2-methylpropan-2-yl)oxycarbonyl]thiophene-2-carboxylic acid (CID 54423033) is 3-methyl-5-[(4-methylphenyl)sulfonylamino]-4-[(2-methylpropan-2-yl)oxycarbonyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-methyl-5-[(4-methylphenyl)sulfonylamino]-4-[(2-methylpropan-2-yl)oxycarbonyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-methyl-5-[(4-methylphenyl)sulfonylamino]-4-[(2-methylpropan-2-yl)oxycarbonyl]thiophene-2-carboxylic acid is Cc1ccc(S(=O)(=O)Nc2sc(C(=O)O)c(C)c2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of 3-methyl-5-[(4-methylphenyl)sulfonylamino]-4-[(2-methylpropan-2-yl)oxycarbonyl]thiophene-2-carboxylic acid?
The InChIKey is WCCYKIAWSPDEDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO6S2/c1-10-6-8-12(9-7-10)27(23,24)19-15-13(17(22)25-18(3,4)5)11(2)14(26-15)16(20)21/h6-9,19H,1-5H3,(H,20,21).
What are the key properties of 3-methyl-5-[(4-methylphenyl)sulfonylamino]-4-[(2-methylpropan-2-yl)oxycarbonyl]thiophene-2-carboxylic acid?
3-methyl-5-[(4-methylphenyl)sulfonylamino]-4-[(2-methylpropan-2-yl)oxycarbonyl]thiophene-2-carboxylic acid has a molecular weight of 411.50 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(4-methylphenyl)sulfonylamino]-4-[(2-methylpropan-2-yl)oxycarbonyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 54423033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).