[1-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]cyclopropyl]-methylphosphinic acid

C22H23N2O3PS — CID 67316902

IUPAC[1-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]cyclopropyl]-methylphosphinic acid
SMILESCP(=O)(O)C1(Cc2ccc(C(=O)Nc3cc(-c4cccs4)ccc3N)cc2)CC1
InChIInChI=1S/C22H23N2O3PS/c1-28(26,27)22(10-11-22)14-15-4-6-16(7-5-15)21(25)24-19-13-17(8-9-18(19)23)20-3-2-12-29-20/h2-9,12-13H,10-11,14,23H2,1H3,(H,24,25)(H,26,27)
InChIKeyWVHRVYSRZOYUAT-UHFFFAOYSA-N
MW426.48 g/mol
LogP5.22
Rot. Bonds6

About [1-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]cyclopropyl]-methylphosphinic acid

[1-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]cyclopropyl]-methylphosphinic acid (PubChem CID 67316902) has the molecular formula C22H23N2O3PS and a molecular weight of 426.48 g/mol. Its IUPAC name is [1-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]cyclopropyl]-methylphosphinic acid.

Molecular Properties

Compound Name[1-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]cyclopropyl]-methylphosphinic acid
PubChem CID67316902
Molecular FormulaC22H23N2O3PS
Molecular Weight426.48 g/mol
Exact Mass426.12
IUPAC Name[1-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]cyclopropyl]-methylphosphinic acid
SMILESCP(=O)(O)C1(Cc2ccc(C(=O)Nc3cc(-c4cccs4)ccc3N)cc2)CC1
InChIInChI=1S/C22H23N2O3PS/c1-28(26,27)22(10-11-22)14-15-4-6-16(7-5-15)21(25)24-19-13-17(8-9-18(19)23)20-3-2-12-29-20/h2-9,12-13H,10-11,14,23H2,1H3,(H,24,25)(H,26,27)
InChIKeyWVHRVYSRZOYUAT-UHFFFAOYSA-N
XLogP5.22
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.48
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 88928326
CID 88928326
N-(2-amino-5-thiophen-2-ylphenyl)-4-[[[bis(dimethylamino)-hydroxy-λ5-phosphanylidene]amino]methyl]benzamide
CID 91383957
N-(2-amino-5-thiophen-2-ylphenyl)-4-[(methylsulfonimidoyl)methyl]benzamide
CID 168792590
N-(2-amino-5-thiophen-2-ylphenyl)-4-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]benzamide
CID 69101017
N-(2-amino-5-thiophen-2-ylphenyl)-4-(benzamidomethyl)benzamide
CID 25157373
N-(2-amino-5-thiophen-2-ylphenyl)-4-(3-trimethylsilylpropyl)benzamide
CID 58283961
N-(2-amino-5-thiophen-2-ylphenyl)-4-methylsulfanylbenzamide
CID 168913825
4-[(3-acetamidopyrrolidin-1-yl)methyl]-N-(2-amino-5-thiophen-2-ylphenyl)benzamide
CID 69100695
4-[[(3S)-3-acetamidopyrrolidin-1-yl]methyl]-N-(2-amino-5-thiophen-2-ylphenyl)benzamide
CID 25068817
N-(2-amino-5-thiophen-2-ylphenyl)-4-(3-cyclopropyl-3-oxopropyl)benzamide
CID 59627263
CID 88928300
CID 88928300
N-(2-amino-5-thiophen-2-ylphenyl)-4-[[ethyl-(3-hydroxy-3-methylbutyl)phosphoryl]oxymethyl]benzamide
CID 69039696

Frequently Asked Questions

What is the IUPAC name of [1-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]cyclopropyl]-methylphosphinic acid?
The IUPAC name of [1-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]cyclopropyl]-methylphosphinic acid (CID 67316902) is [1-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]cyclopropyl]-methylphosphinic acid.
What is the SMILES notation for [1-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]cyclopropyl]-methylphosphinic acid?
The canonical SMILES for [1-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]cyclopropyl]-methylphosphinic acid is CP(=O)(O)C1(Cc2ccc(C(=O)Nc3cc(-c4cccs4)ccc3N)cc2)CC1.
What is the InChIKey of [1-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]cyclopropyl]-methylphosphinic acid?
The InChIKey is WVHRVYSRZOYUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N2O3PS/c1-28(26,27)22(10-11-22)14-15-4-6-16(7-5-15)21(25)24-19-13-17(8-9-18(19)23)20-3-2-12-29-20/h2-9,12-13H,10-11,14,23H2,1H3,(H,24,25)(H,26,27).
What are the key properties of [1-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]cyclopropyl]-methylphosphinic acid?
[1-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]cyclopropyl]-methylphosphinic acid has a molecular weight of 426.48 g/mol, XLogP of 5.22, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]cyclopropyl]-methylphosphinic acid is sourced from PubChem (CID 67316902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).