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

C19H29NO6S — CID 142777577

IUPAC5-(heptoxycarbonylamino)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]thiophene-2-carboxylic acid
SMILESCCCCCCCOC(=O)Nc1sc(C(=O)O)c(C)c1C(=O)OC(C)(C)C
InChIInChI=1S/C19H29NO6S/c1-6-7-8-9-10-11-25-18(24)20-15-13(17(23)26-19(3,4)5)12(2)14(27-15)16(21)22/h6-11H2,1-5H3,(H,20,24)(H,21,22)
InChIKeyQEGGPDROKZGTDN-UHFFFAOYSA-N
MW399.51 g/mol
LogP5.23
Rot. Bonds9

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

5-(heptoxycarbonylamino)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]thiophene-2-carboxylic acid (PubChem CID 142777577) has the molecular formula C19H29NO6S and a molecular weight of 399.51 g/mol. Its IUPAC name is 5-(heptoxycarbonylamino)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(heptoxycarbonylamino)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]thiophene-2-carboxylic acid
PubChem CID142777577
Molecular FormulaC19H29NO6S
Molecular Weight399.51 g/mol
Exact Mass399.17
IUPAC Name5-(heptoxycarbonylamino)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]thiophene-2-carboxylic acid
SMILESCCCCCCCOC(=O)Nc1sc(C(=O)O)c(C)c1C(=O)OC(C)(C)C
InChIInChI=1S/C19H29NO6S/c1-6-7-8-9-10-11-25-18(24)20-15-13(17(23)26-19(3,4)5)12(2)14(27-15)16(21)22/h6-11H2,1-5H3,(H,20,24)(H,21,22)
InChIKeyQEGGPDROKZGTDN-UHFFFAOYSA-N
XLogP5.23
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.51
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(heptoxycarbonylamino)-3-methylthiophene-2,4-dicarboxylic acid
CID 22053783
3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxycarbonylamino)thiophene-2-carboxylic acid
CID 142777576
diethyl 5-(butoxycarbonylamino)-3-methylthiophene-2,4-dicarboxylate
CID 19172792
2-O-benzyl 4-O-tert-butyl 5-(hexadecylcarbamoylamino)-3-methylthiophene-2,4-dicarboxylate
CID 21030743
diethyl 5-(dodecanoylamino)-3-methylthiophene-2,4-dicarboxylate
CID 3349042
diethyl 5-(decanoylamino)-3-methylthiophene-2,4-dicarboxylate
CID 3123953
ethyl 5-carbamoyl-2-(dodecanoylamino)-4-methylthiophene-3-carboxylate
CID 4060047
3-methyl-5-[(4-methylphenyl)sulfonylamino]-4-[(2-methylpropan-2-yl)oxycarbonyl]thiophene-2-carboxylic acid
CID 54423033
diethyl 5-[(4-hexoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19170779
tert-butyl 2-(ethoxycarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 10496292
tert-butyl 5-[imidazol-1-yl(propyl)carbamoyl]-4-methyl-2-(octylcarbamoylamino)thiophene-3-carboxylate
CID 90722784
tert-butyl heptyl carbonate
CID 14883661

Frequently Asked Questions

What is the IUPAC name of 5-(heptoxycarbonylamino)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-(heptoxycarbonylamino)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]thiophene-2-carboxylic acid (CID 142777577) is 5-(heptoxycarbonylamino)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(heptoxycarbonylamino)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-(heptoxycarbonylamino)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]thiophene-2-carboxylic acid is CCCCCCCOC(=O)Nc1sc(C(=O)O)c(C)c1C(=O)OC(C)(C)C.
What is the InChIKey of 5-(heptoxycarbonylamino)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]thiophene-2-carboxylic acid?
The InChIKey is QEGGPDROKZGTDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO6S/c1-6-7-8-9-10-11-25-18(24)20-15-13(17(23)26-19(3,4)5)12(2)14(27-15)16(21)22/h6-11H2,1-5H3,(H,20,24)(H,21,22).
What are the key properties of 5-(heptoxycarbonylamino)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]thiophene-2-carboxylic acid?
5-(heptoxycarbonylamino)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]thiophene-2-carboxylic acid has a molecular weight of 399.51 g/mol, XLogP of 5.23, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(heptoxycarbonylamino)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 142777577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).