5-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylcarbamoyl]thiophene-2-carboxylic acid

C17H18N2O5S — CID 22041428

IUPAC5-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylcarbamoyl]thiophene-2-carboxylic acid
SMILESCC(C)(C)OC(=O)NN(C(=O)c1ccc(C(=O)O)s1)c1ccccc1
InChIInChI=1S/C17H18N2O5S/c1-17(2,3)24-16(23)18-19(11-7-5-4-6-8-11)14(20)12-9-10-13(25-12)15(21)22/h4-10H,1-3H3,(H,18,23)(H,21,22)
InChIKeyZQEQWFIWIQDNFR-UHFFFAOYSA-N
MW362.41 g/mol
LogP3.53
Rot. Bonds3

About 5-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylcarbamoyl]thiophene-2-carboxylic acid

5-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylcarbamoyl]thiophene-2-carboxylic acid (PubChem CID 22041428) has the molecular formula C17H18N2O5S and a molecular weight of 362.41 g/mol. Its IUPAC name is 5-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylcarbamoyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylcarbamoyl]thiophene-2-carboxylic acid
PubChem CID22041428
Molecular FormulaC17H18N2O5S
Molecular Weight362.41 g/mol
Exact Mass362.09
IUPAC Name5-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylcarbamoyl]thiophene-2-carboxylic acid
SMILESCC(C)(C)OC(=O)NN(C(=O)c1ccc(C(=O)O)s1)c1ccccc1
InChIInChI=1S/C17H18N2O5S/c1-17(2,3)24-16(23)18-19(11-7-5-4-6-8-11)14(20)12-9-10-13(25-12)15(21)22/h4-10H,1-3H3,(H,18,23)(H,21,22)
InChIKeyZQEQWFIWIQDNFR-UHFFFAOYSA-N
XLogP3.53
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylcarbamoyl]benzoic acid
CID 68906286
5-[amino-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]thiophene-2-carboxylic acid
CID 22285238
tert-butyl 4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]-(3-phenylphenyl)carbamoyl]thiophen-3-yl]piperazine-1-carboxylate
CID 134518951
tert-butyl N-(N-benzyl-4-fluoroanilino)carbamate
CID 122213267
tert-butyl N-[4-bromo-N-(methylcarbamoyl)anilino]carbamate
CID 178109140
5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]thiophene-2-carboxylic acid
CID 22247010
5-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethylcarbamoyl]thiophene-2-carboxylic acid
CID 23398266
tert-butyl N-(N-(2-amino-1,3-dimethyl-1,3,2-diazaphospholidin-2-ium-2-yl)anilino)carbamate
CID 135022933
tert-butyl 2-bromo-2-methylpropanoate;5-methylthiophene-2-carboxylic acid
CID 161184560
tert-butyl N-[1-[N-(ethylamino)anilino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 91227691
tert-butyl N-[3,5-bis[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylhydrazinyl]anilino]-N-phenylcarbamate
CID 102187327
benzylsulfanyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamic acid
CID 156714198

Frequently Asked Questions

What is the IUPAC name of 5-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylcarbamoyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylcarbamoyl]thiophene-2-carboxylic acid (CID 22041428) is 5-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylcarbamoyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylcarbamoyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylcarbamoyl]thiophene-2-carboxylic acid is CC(C)(C)OC(=O)NN(C(=O)c1ccc(C(=O)O)s1)c1ccccc1.
What is the InChIKey of 5-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylcarbamoyl]thiophene-2-carboxylic acid?
The InChIKey is ZQEQWFIWIQDNFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5S/c1-17(2,3)24-16(23)18-19(11-7-5-4-6-8-11)14(20)12-9-10-13(25-12)15(21)22/h4-10H,1-3H3,(H,18,23)(H,21,22).
What are the key properties of 5-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylcarbamoyl]thiophene-2-carboxylic acid?
5-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylcarbamoyl]thiophene-2-carboxylic acid has a molecular weight of 362.41 g/mol, XLogP of 3.53, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylcarbamoyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 22041428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).