2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2-methylpropyl)thiophene-3-carboxylic acid

C14H21NO4S — CID 19100734

IUPAC2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2-methylpropyl)thiophene-3-carboxylic acid
SMILESCC(C)Cc1csc(NC(=O)OC(C)(C)C)c1C(=O)O
InChIInChI=1S/C14H21NO4S/c1-8(2)6-9-7-20-11(10(9)12(16)17)15-13(18)19-14(3,4)5/h7-8H,6H2,1-5H3,(H,15,18)(H,16,17)
InChIKeyYYZABIYSBPUHHF-UHFFFAOYSA-N
MW299.39 g/mol
LogP3.99
Rot. Bonds4

About 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2-methylpropyl)thiophene-3-carboxylic acid

2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2-methylpropyl)thiophene-3-carboxylic acid (PubChem CID 19100734) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2-methylpropyl)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2-methylpropyl)thiophene-3-carboxylic acid
PubChem CID19100734
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2-methylpropyl)thiophene-3-carboxylic acid
SMILESCC(C)Cc1csc(NC(=O)OC(C)(C)C)c1C(=O)O
InChIInChI=1S/C14H21NO4S/c1-8(2)6-9-7-20-11(10(9)12(16)17)15-13(18)19-14(3,4)5/h7-8H,6H2,1-5H3,(H,15,18)(H,16,17)
InChIKeyYYZABIYSBPUHHF-UHFFFAOYSA-N
XLogP3.99
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[4-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-yl]carbamate
CID 19100804
4-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylic acid
CID 58718154
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylthiophene-3-carboxylic acid
CID 59373270
tert-butyl N-(2,4-dimethylthiophen-3-yl)carbamate;ethane
CID 155737680
tert-butyl N-[2-(2-methylpropylamino)phenyl]carbamate
CID 102449138
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carboxylic acid
CID 19020701
tert-butyl N-[1-[4-(2-methylpropyl)phenyl]ethyl]carbamate
CID 10516674
tert-butyl N-(4-propan-2-yl-1,3-thiazol-2-yl)carbamate
CID 65142790
ethyl 4-(2-methylpropyl)-2-[[2-(4-oxopentanoyloxy)acetyl]amino]thiophene-3-carboxylate
CID 8613426
3-cyclopropyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2-thiazole-4-carboxylic acid
CID 165452073
methyl 2-amino-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]thiophene-3-carboxylate
CID 15889784
2-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]terephthalic acid
CID 118136708

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2-methylpropyl)thiophene-3-carboxylic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2-methylpropyl)thiophene-3-carboxylic acid (CID 19100734) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2-methylpropyl)thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2-methylpropyl)thiophene-3-carboxylic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2-methylpropyl)thiophene-3-carboxylic acid is CC(C)Cc1csc(NC(=O)OC(C)(C)C)c1C(=O)O.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2-methylpropyl)thiophene-3-carboxylic acid?
The InChIKey is YYZABIYSBPUHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-8(2)6-9-7-20-11(10(9)12(16)17)15-13(18)19-14(3,4)5/h7-8H,6H2,1-5H3,(H,15,18)(H,16,17).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2-methylpropyl)thiophene-3-carboxylic acid?
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2-methylpropyl)thiophene-3-carboxylic acid has a molecular weight of 299.39 g/mol, XLogP of 3.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2-methylpropyl)thiophene-3-carboxylic acid is sourced from PubChem (CID 19100734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).