5-(heptoxycarbonylamino)-3-methylthiophene-2,4-dicarboxylic acid

C15H21NO6S — CID 22053783

IUPAC5-(heptoxycarbonylamino)-3-methylthiophene-2,4-dicarboxylic acid
SMILESCCCCCCCOC(=O)Nc1sc(C(=O)O)c(C)c1C(=O)O
InChIInChI=1S/C15H21NO6S/c1-3-4-5-6-7-8-22-15(21)16-12-10(13(17)18)9(2)11(23-12)14(19)20/h3-8H2,1-2H3,(H,16,21)(H,17,18)(H,19,20)
InChIKeyMWJHFYZQSMDSRJ-UHFFFAOYSA-N
MW343.40 g/mol
LogP3.97
Rot. Bonds9

About 5-(heptoxycarbonylamino)-3-methylthiophene-2,4-dicarboxylic acid

5-(heptoxycarbonylamino)-3-methylthiophene-2,4-dicarboxylic acid (PubChem CID 22053783) has the molecular formula C15H21NO6S and a molecular weight of 343.40 g/mol. Its IUPAC name is 5-(heptoxycarbonylamino)-3-methylthiophene-2,4-dicarboxylic acid.

Molecular Properties

Compound Name5-(heptoxycarbonylamino)-3-methylthiophene-2,4-dicarboxylic acid
PubChem CID22053783
Molecular FormulaC15H21NO6S
Molecular Weight343.40 g/mol
Exact Mass343.11
IUPAC Name5-(heptoxycarbonylamino)-3-methylthiophene-2,4-dicarboxylic acid
SMILESCCCCCCCOC(=O)Nc1sc(C(=O)O)c(C)c1C(=O)O
InChIInChI=1S/C15H21NO6S/c1-3-4-5-6-7-8-22-15(21)16-12-10(13(17)18)9(2)11(23-12)14(19)20/h3-8H2,1-2H3,(H,16,21)(H,17,18)(H,19,20)
InChIKeyMWJHFYZQSMDSRJ-UHFFFAOYSA-N
XLogP3.97
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(heptoxycarbonylamino)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]thiophene-2-carboxylic acid
CID 142777577
diethyl 5-(butoxycarbonylamino)-3-methylthiophene-2,4-dicarboxylate
CID 19172792
2-(dodecylcarbamoylamino)-4-methyl-5-(octylcarbamoyl)thiophene-3-carboxylic acid
CID 22053847
2-(butoxycarbonylamino)-5-octylthiophene-3-carboxylic acid
CID 22053892
2-(heptanoylamino)-4,5-dimethylthiophene-3-carboxylic acid
CID 43356752
dodecoxycarbonylcarbamic acid
CID 19778443
diethyl 5-(dodecanoylamino)-3-methylthiophene-2,4-dicarboxylate
CID 3349042
diethyl 5-(decanoylamino)-3-methylthiophene-2,4-dicarboxylate
CID 3123953
dodecyl N-[4-(dodecoxycarbonylamino)phenyl]carbamate
CID 102360236
dodecyl N-phenylcarbamate
CID 521818
bis(6-heptoxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid);5-heptoxycarbonyl-6-nonoxycarbonylbenzene-1,2,3,4-tetracarboxylic acid
CID 175125870
bis(6-ethoxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid);5-ethoxycarbonyl-6-hexoxycarbonylbenzene-1,2,3,4-tetracarboxylic acid
CID 175469455

Frequently Asked Questions

What is the IUPAC name of 5-(heptoxycarbonylamino)-3-methylthiophene-2,4-dicarboxylic acid?
The IUPAC name of 5-(heptoxycarbonylamino)-3-methylthiophene-2,4-dicarboxylic acid (CID 22053783) is 5-(heptoxycarbonylamino)-3-methylthiophene-2,4-dicarboxylic acid.
What is the SMILES notation for 5-(heptoxycarbonylamino)-3-methylthiophene-2,4-dicarboxylic acid?
The canonical SMILES for 5-(heptoxycarbonylamino)-3-methylthiophene-2,4-dicarboxylic acid is CCCCCCCOC(=O)Nc1sc(C(=O)O)c(C)c1C(=O)O.
What is the InChIKey of 5-(heptoxycarbonylamino)-3-methylthiophene-2,4-dicarboxylic acid?
The InChIKey is MWJHFYZQSMDSRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO6S/c1-3-4-5-6-7-8-22-15(21)16-12-10(13(17)18)9(2)11(23-12)14(19)20/h3-8H2,1-2H3,(H,16,21)(H,17,18)(H,19,20).
What are the key properties of 5-(heptoxycarbonylamino)-3-methylthiophene-2,4-dicarboxylic acid?
5-(heptoxycarbonylamino)-3-methylthiophene-2,4-dicarboxylic acid has a molecular weight of 343.40 g/mol, XLogP of 3.97, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(heptoxycarbonylamino)-3-methylthiophene-2,4-dicarboxylic acid is sourced from PubChem (CID 22053783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).