5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]thiophene-2-carboxylic acid

C13H15NO4S — CID 22247010

IUPAC5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]thiophene-2-carboxylic acid
SMILESCC(C)(C)OC(=O)NCC#Cc1ccc(C(=O)O)s1
InChIInChI=1S/C13H15NO4S/c1-13(2,3)18-12(17)14-8-4-5-9-6-7-10(19-9)11(15)16/h6-7H,8H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyYNLJVXOAOWXLDG-UHFFFAOYSA-N
MW281.33 g/mol
LogP2.32
Rot. Bonds2

About 5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]thiophene-2-carboxylic acid

5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]thiophene-2-carboxylic acid (PubChem CID 22247010) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is 5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]thiophene-2-carboxylic acid
PubChem CID22247010
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]thiophene-2-carboxylic acid
SMILESCC(C)(C)OC(=O)NCC#Cc1ccc(C(=O)O)s1
InChIInChI=1S/C13H15NO4S/c1-13(2,3)18-12(17)14-8-4-5-9-6-7-10(19-9)11(15)16/h6-7H,8H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyYNLJVXOAOWXLDG-UHFFFAOYSA-N
XLogP2.32
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(3-cyanoprop-1-ynyl)thiophene-2-carboxylic acid
CID 170474382
tert-butyl N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]carbamate
CID 90552009
tert-butyl N-[3-[4-(hydroxymethyl)phenyl]prop-2-ynyl]carbamate
CID 121231499
tert-butyl N-[3-(2-aminophenyl)prop-2-ynyl]carbamate
CID 15431121
5-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethylcarbamoyl]thiophene-2-carboxylic acid
CID 23398266
tert-butyl N-[3-(2,3-difluoro-6-formylphenyl)prop-2-ynyl]carbamate
CID 176956925
5-(5-hydroxypent-1-ynyl)thiophene-2-carboxylic acid
CID 122241632
methyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]thiophene-2-carboxylate
CID 158312026
methyl 2-fluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoate
CID 152819284
5-(3-ethoxy-3-oxoprop-1-ynyl)thiophene-2-carboxylic acid
CID 122242808
5-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylcarbamoyl]thiophene-2-carboxylic acid
CID 22041428
methyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-3,5-bis(prop-2-ynoxy)benzoate
CID 164789152

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]thiophene-2-carboxylic acid (CID 22247010) is 5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]thiophene-2-carboxylic acid is CC(C)(C)OC(=O)NCC#Cc1ccc(C(=O)O)s1.
What is the InChIKey of 5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]thiophene-2-carboxylic acid?
The InChIKey is YNLJVXOAOWXLDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4S/c1-13(2,3)18-12(17)14-8-4-5-9-6-7-10(19-9)11(15)16/h6-7H,8H2,1-3H3,(H,14,17)(H,15,16).
What are the key properties of 5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]thiophene-2-carboxylic acid?
5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]thiophene-2-carboxylic acid has a molecular weight of 281.33 g/mol, XLogP of 2.32, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 22247010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).