N-[diphenylphosphoryl(thiophen-2-yl)methyl]-1,3-benzodioxol-5-amine

C24H20NO3PS — CID 134103675

IUPACN-[diphenylphosphoryl(thiophen-2-yl)methyl]-1,3-benzodioxol-5-amine
SMILESO=P(c1ccccc1)(c1ccccc1)C(Nc1ccc2c(c1)OCO2)c1cccs1
InChIInChI=1S/C24H20NO3PS/c26-29(19-8-3-1-4-9-19,20-10-5-2-6-11-20)24(23-12-7-15-30-23)25-18-13-14-21-22(16-18)28-17-27-21/h1-16,24-25H,17H2
InChIKeyIMEUXWLZZNTHAN-UHFFFAOYSA-N
MW433.47 g/mol
LogP5.60
Rot. Bonds6

About N-[diphenylphosphoryl(thiophen-2-yl)methyl]-1,3-benzodioxol-5-amine

N-[diphenylphosphoryl(thiophen-2-yl)methyl]-1,3-benzodioxol-5-amine (PubChem CID 134103675) has the molecular formula C24H20NO3PS and a molecular weight of 433.47 g/mol. Its IUPAC name is N-[diphenylphosphoryl(thiophen-2-yl)methyl]-1,3-benzodioxol-5-amine.

Molecular Properties

Compound NameN-[diphenylphosphoryl(thiophen-2-yl)methyl]-1,3-benzodioxol-5-amine
PubChem CID134103675
Molecular FormulaC24H20NO3PS
Molecular Weight433.47 g/mol
Exact Mass433.09
IUPAC NameN-[diphenylphosphoryl(thiophen-2-yl)methyl]-1,3-benzodioxol-5-amine
SMILESO=P(c1ccccc1)(c1ccccc1)C(Nc1ccc2c(c1)OCO2)c1cccs1
InChIInChI=1S/C24H20NO3PS/c26-29(19-8-3-1-4-9-19,20-10-5-2-6-11-20)24(23-12-7-15-30-23)25-18-13-14-21-22(16-18)28-17-27-21/h1-16,24-25H,17H2
InChIKeyIMEUXWLZZNTHAN-UHFFFAOYSA-N
XLogP5.60
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.47
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-benzodioxol-5-yl)-N,1-bis(diphenylphosphoryl)methanamine
CID 12018362
3-(1,3-benzodioxol-5-yl)-1-methyl-1-(1-thiophen-2-ylethyl)urea
CID 42930016
(S)-1,3-benzodioxol-5-yl(diphenylphosphoryl)methanol
CID 1000311
N-(1-thiophen-2-ylethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 43192192
N-[4-(1,3-benzodioxol-5-ylamino)phenyl]thiophene-2-carboxamide
CID 112989143
3-(1,3-benzodioxol-5-ylamino)-1-thiophen-2-ylprop-2-en-1-one
CID 765323
N-(1,3-benzodioxol-5-yl)thiophene-2-sulfonamide
CID 651313
(2S)-2-(1,3-benzodioxol-5-ylamino)-2-phenyl-1-pyrrolidin-1-ylethanone
CID 41119455
N-(1,3-benzodioxol-5-yl)-2-methyl-6-thiophen-2-ylpyridine-3-carboxamide
CID 39427750
3-(1,3-benzodioxol-5-ylamino)-2-methylbutanoic acid
CID 79391403
1-(1,3-benzodioxol-5-yl)-3-(thiophen-2-ylmethyl)urea
CID 970506
N'-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]oxamide
CID 18577910

Frequently Asked Questions

What is the IUPAC name of N-[diphenylphosphoryl(thiophen-2-yl)methyl]-1,3-benzodioxol-5-amine?
The IUPAC name of N-[diphenylphosphoryl(thiophen-2-yl)methyl]-1,3-benzodioxol-5-amine (CID 134103675) is N-[diphenylphosphoryl(thiophen-2-yl)methyl]-1,3-benzodioxol-5-amine.
What is the SMILES notation for N-[diphenylphosphoryl(thiophen-2-yl)methyl]-1,3-benzodioxol-5-amine?
The canonical SMILES for N-[diphenylphosphoryl(thiophen-2-yl)methyl]-1,3-benzodioxol-5-amine is O=P(c1ccccc1)(c1ccccc1)C(Nc1ccc2c(c1)OCO2)c1cccs1.
What is the InChIKey of N-[diphenylphosphoryl(thiophen-2-yl)methyl]-1,3-benzodioxol-5-amine?
The InChIKey is IMEUXWLZZNTHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20NO3PS/c26-29(19-8-3-1-4-9-19,20-10-5-2-6-11-20)24(23-12-7-15-30-23)25-18-13-14-21-22(16-18)28-17-27-21/h1-16,24-25H,17H2.
What are the key properties of N-[diphenylphosphoryl(thiophen-2-yl)methyl]-1,3-benzodioxol-5-amine?
N-[diphenylphosphoryl(thiophen-2-yl)methyl]-1,3-benzodioxol-5-amine has a molecular weight of 433.47 g/mol, XLogP of 5.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[diphenylphosphoryl(thiophen-2-yl)methyl]-1,3-benzodioxol-5-amine is sourced from PubChem (CID 134103675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).