2-propan-2-yloxy-2-[[4-(thiophene-2-carbonylamino)phenyl]methyl]propanedioic acid

C18H19NO6S — CID 154989201

IUPAC2-propan-2-yloxy-2-[[4-(thiophene-2-carbonylamino)phenyl]methyl]propanedioic acid
SMILESCC(C)OC(Cc1ccc(NC(=O)c2cccs2)cc1)(C(=O)O)C(=O)O
InChIInChI=1S/C18H19NO6S/c1-11(2)25-18(16(21)22,17(23)24)10-12-5-7-13(8-6-12)19-15(20)14-4-3-9-26-14/h3-9,11H,10H2,1-2H3,(H,19,20)(H,21,22)(H,23,24)
InChIKeyRKHABNCNYNZBBB-UHFFFAOYSA-N
MW377.42 g/mol
LogP2.88
Rot. Bonds8

About 2-propan-2-yloxy-2-[[4-(thiophene-2-carbonylamino)phenyl]methyl]propanedioic acid

2-propan-2-yloxy-2-[[4-(thiophene-2-carbonylamino)phenyl]methyl]propanedioic acid (PubChem CID 154989201) has the molecular formula C18H19NO6S and a molecular weight of 377.42 g/mol. Its IUPAC name is 2-propan-2-yloxy-2-[[4-(thiophene-2-carbonylamino)phenyl]methyl]propanedioic acid.

Molecular Properties

Compound Name2-propan-2-yloxy-2-[[4-(thiophene-2-carbonylamino)phenyl]methyl]propanedioic acid
PubChem CID154989201
Molecular FormulaC18H19NO6S
Molecular Weight377.42 g/mol
Exact Mass377.09
IUPAC Name2-propan-2-yloxy-2-[[4-(thiophene-2-carbonylamino)phenyl]methyl]propanedioic acid
SMILESCC(C)OC(Cc1ccc(NC(=O)c2cccs2)cc1)(C(=O)O)C(=O)O
InChIInChI=1S/C18H19NO6S/c1-11(2)25-18(16(21)22,17(23)24)10-12-5-7-13(8-6-12)19-15(20)14-4-3-9-26-14/h3-9,11H,10H2,1-2H3,(H,19,20)(H,21,22)(H,23,24)
InChIKeyRKHABNCNYNZBBB-UHFFFAOYSA-N
XLogP2.88
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[4-(hydroxymethyl)phenyl]thiophene-2-carboxamide
CID 64792647
N-[4-[(2S)-butan-2-yl]phenyl]thiophene-2-carboxamide
CID 668928
propan-2-yl 4-(thiophene-2-carbonylamino)benzoate
CID 718334
N-[4-(1-oxo-1-phenylpropan-2-yl)oxyphenyl]thiophene-2-carboxamide
CID 19645060
N-[4-[4-(thiophene-2-carbonylamino)anilino]phenyl]thiophene-2-carboxamide
CID 67687159
N-[4-(4-propan-2-yloxyanilino)phenyl]thiophene-2-carboxamide
CID 112987822
N-[4-(cyanomethyl)phenyl]thiophene-2-carboxamide
CID 574246
N-[4-[[4-(2-methylpropanoylamino)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide
CID 42122098
N-(4-acetylphenyl)thiophene-2-carboxamide
CID 573780
N-[4-(2-methylbutan-2-ylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 51189018
N-(4-sulfanylphenyl)thiophene-2-carboxamide
CID 27126639
[4-(phenylcarbamoyl)phenyl]methyl 2-(thiophene-2-carbonylamino)propanoate
CID 55484686

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yloxy-2-[[4-(thiophene-2-carbonylamino)phenyl]methyl]propanedioic acid?
The IUPAC name of 2-propan-2-yloxy-2-[[4-(thiophene-2-carbonylamino)phenyl]methyl]propanedioic acid (CID 154989201) is 2-propan-2-yloxy-2-[[4-(thiophene-2-carbonylamino)phenyl]methyl]propanedioic acid.
What is the SMILES notation for 2-propan-2-yloxy-2-[[4-(thiophene-2-carbonylamino)phenyl]methyl]propanedioic acid?
The canonical SMILES for 2-propan-2-yloxy-2-[[4-(thiophene-2-carbonylamino)phenyl]methyl]propanedioic acid is CC(C)OC(Cc1ccc(NC(=O)c2cccs2)cc1)(C(=O)O)C(=O)O.
What is the InChIKey of 2-propan-2-yloxy-2-[[4-(thiophene-2-carbonylamino)phenyl]methyl]propanedioic acid?
The InChIKey is RKHABNCNYNZBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO6S/c1-11(2)25-18(16(21)22,17(23)24)10-12-5-7-13(8-6-12)19-15(20)14-4-3-9-26-14/h3-9,11H,10H2,1-2H3,(H,19,20)(H,21,22)(H,23,24).
What are the key properties of 2-propan-2-yloxy-2-[[4-(thiophene-2-carbonylamino)phenyl]methyl]propanedioic acid?
2-propan-2-yloxy-2-[[4-(thiophene-2-carbonylamino)phenyl]methyl]propanedioic acid has a molecular weight of 377.42 g/mol, XLogP of 2.88, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yloxy-2-[[4-(thiophene-2-carbonylamino)phenyl]methyl]propanedioic acid is sourced from PubChem (CID 154989201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).